REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fec_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRAYDLVVIG AGSGGLEAGW NAASLHKKRV AVIDLQKHHG PPHYAALGGT DATA SEQUENCE CVNVGCVPKK LMVTGANYMD TIRESAGFGW ELDRESVRPN WKALIAAKNK DATA SEQUENCE AVSGINDSYE GMFADTEGLT FHQGFGALQD NHTVLVRESA DPNSAVLETL DATA SEQUENCE DTEYILLATG SWPQHLGIEG DDLCITSNEA FYLDEAPKRA LCVGGGYISI DATA SEQUENCE EFAGIFNAYK ARGGQVDLAY RGDMILRGFD SELRKQLTEQ LRANGINVRT DATA SEQUENCE HENPAKVTKN ADGTRHVVFE SGAEADYDVV MLAIGRVPRS QTLQLEKAGV DATA SEQUENCE EVAKNGAIKV DAYSKTNVDN IYAIGDVTDR VMLTPVAINE GAAFVDTVFA DATA SEQUENCE NKPRATDHTK VACAVFSIPP MGVCGYVEED AAKKYDQVAV YESSFTPLMH DATA SEQUENCE NISGSTYKKF MVRIVTNHAD GEVLGVHMLG DSSPEIIQSV AICLKMGAKI DATA SEQUENCE SDFYNTIGVH PTSAEELCSM RTPAYFYEKG KRVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.570 174.600 -0.050 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 R N 0.254 120.732 120.500 -0.037 0.000 2.536 2 R HA 0.742 5.085 4.340 0.005 0.000 0.279 2 R C 1.497 177.768 176.300 -0.047 0.000 1.001 2 R CA -0.170 55.917 56.100 -0.022 0.000 1.027 2 R CB 0.883 31.198 30.300 0.025 0.000 1.096 2 R HN 0.918 nan 8.270 nan 0.000 0.502 3 A N 1.987 124.751 122.820 -0.093 0.000 1.940 3 A HA -0.131 4.192 4.320 0.005 0.000 0.219 3 A C 0.013 177.311 177.584 -0.478 0.000 1.176 3 A CA 1.453 53.318 52.037 -0.287 0.000 0.631 3 A CB -0.213 18.578 19.000 -0.349 0.000 0.814 3 A HN 0.563 nan 8.150 nan 0.000 0.446 4 Y N -1.278 119.046 120.300 0.040 0.000 2.446 4 Y HA 0.350 4.903 4.550 0.005 0.000 0.345 4 Y C 0.606 176.566 175.900 0.099 0.000 0.984 4 Y CA -1.343 56.791 58.100 0.057 0.000 1.058 4 Y CB 1.445 39.932 38.460 0.045 0.000 1.220 4 Y HN 0.111 nan 8.280 nan 0.000 0.455 5 D N 1.131 121.702 120.400 0.284 0.000 2.162 5 D HA -0.014 4.629 4.640 0.005 0.000 0.203 5 D C -0.284 176.299 176.300 0.471 0.000 0.967 5 D CA 1.402 55.600 54.000 0.331 0.000 0.840 5 D CB 0.545 41.486 40.800 0.235 0.000 0.972 5 D HN 0.278 nan 8.370 nan 0.000 0.482 6 L N 0.177 121.614 121.223 0.355 0.000 2.482 6 L HA 0.381 4.723 4.340 0.005 0.000 0.263 6 L C -1.630 175.335 176.870 0.158 0.000 0.957 6 L CA -0.689 54.364 54.840 0.355 0.000 0.836 6 L CB 2.522 44.802 42.059 0.368 0.000 1.324 6 L HN -0.352 nan 8.230 nan 0.000 0.406 7 V N 5.145 125.134 119.914 0.124 0.000 2.444 7 V HA 0.559 4.682 4.120 0.005 0.000 0.294 7 V C -0.675 175.431 176.094 0.019 0.000 1.022 7 V CA -0.636 61.642 62.300 -0.036 0.000 0.850 7 V CB 1.962 33.727 31.823 -0.097 0.000 0.992 7 V HN 0.541 nan 8.190 nan 0.000 0.426 8 V N 6.593 126.508 119.914 0.001 0.000 2.347 8 V HA 0.465 4.588 4.120 0.005 0.000 0.280 8 V C 0.019 176.110 176.094 -0.006 0.000 1.021 8 V CA -0.394 61.916 62.300 0.016 0.000 0.847 8 V CB 1.527 33.383 31.823 0.054 0.000 0.990 8 V HN 0.667 nan 8.190 nan 0.000 0.444 9 I N 4.758 125.320 120.570 -0.014 0.000 2.301 9 I HA 0.639 4.811 4.170 0.005 0.000 0.292 9 I C 0.821 176.935 176.117 -0.005 0.000 1.046 9 I CA 0.102 61.390 61.300 -0.021 0.000 1.282 9 I CB 0.994 38.981 38.000 -0.022 0.000 1.409 9 I HN 0.885 nan 8.210 nan 0.000 0.484 10 G N 4.725 113.526 108.800 0.002 0.000 3.380 10 G HA2 0.082 4.044 3.960 0.005 0.000 0.685 10 G HA3 0.082 4.044 3.960 0.005 0.000 0.685 10 G C -0.293 174.635 174.900 0.046 0.000 1.136 10 G CA -0.391 44.720 45.100 0.019 0.000 1.011 10 G HN 0.931 nan 8.290 nan 0.000 0.471 11 A N 1.808 124.666 122.820 0.064 0.000 3.293 11 A HA 0.788 5.111 4.320 0.005 0.000 0.282 11 A C 1.309 178.901 177.584 0.014 0.000 1.394 11 A CA 1.092 53.173 52.037 0.074 0.000 1.118 11 A CB -0.189 18.892 19.000 0.135 0.000 1.133 11 A HN 1.969 nan 8.150 nan 0.000 0.627 12 G N -0.595 108.224 108.800 0.032 0.000 2.940 12 G HA2 0.390 4.353 3.960 0.005 0.000 0.164 12 G HA3 0.390 4.353 3.960 0.005 0.000 0.164 12 G C 1.130 176.053 174.900 0.039 0.000 1.326 12 G CA 0.568 45.686 45.100 0.030 0.000 1.020 12 G HN 0.269 nan 8.290 nan 0.000 0.586 13 S N -0.113 115.619 115.700 0.052 0.000 2.377 13 S HA -0.163 4.310 4.470 0.005 0.000 0.224 13 S C 2.420 177.058 174.600 0.062 0.000 1.042 13 S CA 2.054 60.288 58.200 0.055 0.000 1.086 13 S CB -0.873 62.364 63.200 0.061 0.000 0.995 13 S HN 0.773 nan 8.310 nan 0.000 0.428 14 G N 0.602 109.442 108.800 0.067 0.000 2.394 14 G HA2 0.065 4.028 3.960 0.005 0.000 0.214 14 G HA3 0.065 4.028 3.960 0.005 0.000 0.214 14 G C 1.457 176.405 174.900 0.080 0.000 1.176 14 G CA 0.853 45.998 45.100 0.076 0.000 0.786 14 G HN 0.577 nan 8.290 nan 0.000 0.533 15 G N 0.829 109.667 108.800 0.064 0.000 2.421 15 G HA2 -0.157 3.806 3.960 0.005 0.000 0.216 15 G HA3 -0.157 3.806 3.960 0.005 0.000 0.216 15 G C 1.725 176.687 174.900 0.102 0.000 1.171 15 G CA 1.031 46.171 45.100 0.068 0.000 0.775 15 G HN 0.364 nan 8.290 nan 0.000 0.543 16 L N 0.671 121.948 121.223 0.090 0.000 2.141 16 L HA 0.106 4.448 4.340 0.005 0.000 0.209 16 L C 2.552 179.507 176.870 0.141 0.000 1.094 16 L CA 2.118 57.020 54.840 0.103 0.000 0.763 16 L CB -0.405 41.671 42.059 0.029 0.000 0.908 16 L HN 0.350 nan 8.230 nan 0.000 0.437 17 E N -0.116 120.162 120.200 0.129 0.000 2.028 17 E HA -0.156 4.197 4.350 0.005 0.000 0.191 17 E C 2.143 178.880 176.600 0.229 0.000 0.988 17 E CA 1.628 58.126 56.400 0.164 0.000 0.799 17 E CB -0.395 29.381 29.700 0.126 0.000 0.755 17 E HN 0.433 nan 8.360 nan 0.000 0.447 18 A N 0.417 123.366 122.820 0.215 0.000 1.877 18 A HA -0.052 4.271 4.320 0.005 0.000 0.216 18 A C 2.486 180.210 177.584 0.234 0.000 1.186 18 A CA 1.996 54.201 52.037 0.279 0.000 0.620 18 A CB -1.498 17.701 19.000 0.332 0.000 0.822 18 A HN 0.434 nan 8.150 nan 0.000 0.443 19 G N -1.658 107.257 108.800 0.192 0.000 2.453 19 G HA2 -0.299 3.664 3.960 0.005 0.000 0.215 19 G HA3 -0.299 3.664 3.960 0.005 0.000 0.215 19 G C 1.420 176.376 174.900 0.092 0.000 1.201 19 G CA 1.087 46.270 45.100 0.139 0.000 0.784 19 G HN 0.681 nan 8.290 nan 0.000 0.545 20 W N 1.931 123.205 121.300 -0.042 0.000 2.338 20 W HA -0.131 4.532 4.660 0.005 0.000 0.304 20 W C 2.386 178.859 176.519 -0.076 0.000 1.212 20 W CA 1.621 58.907 57.345 -0.097 0.000 1.264 20 W CB -0.148 29.246 29.460 -0.109 0.000 1.142 20 W HN 0.145 nan 8.180 nan 0.000 0.512 21 N N 0.331 119.093 118.700 0.104 0.000 2.069 21 N HA -0.188 4.554 4.740 0.005 0.000 0.191 21 N C 1.813 177.189 175.510 -0.225 0.000 1.031 21 N CA 2.417 55.429 53.050 -0.062 0.000 0.852 21 N CB -1.206 37.371 38.487 0.150 0.000 1.018 21 N HN 0.251 nan 8.380 nan 0.000 0.423 22 A N 0.490 123.245 122.820 -0.108 0.000 1.877 22 A HA 0.030 4.353 4.320 0.005 0.000 0.216 22 A C 2.302 179.711 177.584 -0.291 0.000 1.186 22 A CA 2.085 54.005 52.037 -0.194 0.000 0.620 22 A CB -0.943 17.810 19.000 -0.413 0.000 0.822 22 A HN 0.336 nan 8.150 nan 0.000 0.443 23 A N -1.378 121.256 122.820 -0.310 0.000 1.872 23 A HA 0.003 4.325 4.320 0.005 0.000 0.214 23 A C 2.485 179.821 177.584 -0.413 0.000 1.187 23 A CA 2.005 53.862 52.037 -0.299 0.000 0.614 23 A CB -0.933 17.928 19.000 -0.231 0.000 0.826 23 A HN 0.478 nan 8.150 nan 0.000 0.442 24 S N -0.351 114.929 115.700 -0.699 0.000 2.336 24 S HA -0.016 4.457 4.470 0.005 0.000 0.214 24 S C 1.795 176.025 174.600 -0.616 0.000 1.032 24 S CA 1.363 59.065 58.200 -0.830 0.000 1.001 24 S CB -0.444 61.719 63.200 -1.728 0.000 0.953 24 S HN 0.444 nan 8.310 nan 0.000 0.430 25 L N 0.366 121.162 121.223 -0.712 0.000 2.478 25 L HA 0.073 4.416 4.340 0.005 0.000 0.223 25 L C 1.087 177.492 176.870 -0.775 0.000 1.140 25 L CA 0.818 55.237 54.840 -0.702 0.000 0.842 25 L CB -0.433 41.153 42.059 -0.790 0.000 0.953 25 L HN 0.461 nan 8.230 nan 0.000 0.452 26 H N -1.323 117.614 119.070 -0.223 0.000 3.230 26 H HA 0.164 4.723 4.556 0.005 0.000 0.259 26 H C 0.126 175.357 175.328 -0.162 0.000 1.195 26 H CA -0.361 55.588 56.048 -0.165 0.000 1.112 26 H CB 0.763 30.429 29.762 -0.159 0.000 1.638 26 H HN -0.070 nan 8.280 nan 0.000 0.624 27 K N 1.324 121.652 120.400 -0.120 0.000 3.035 27 K HA -0.158 4.165 4.320 0.005 0.000 0.262 27 K C -0.046 176.500 176.600 -0.090 0.000 1.024 27 K CA 0.492 56.717 56.287 -0.104 0.000 0.748 27 K CB -1.139 31.322 32.500 -0.065 0.000 1.247 27 K HN 0.308 nan 8.250 nan 0.000 0.482 28 K N 0.687 120.996 120.400 -0.152 0.000 2.144 28 K HA 0.233 4.556 4.320 0.005 0.000 0.270 28 K C 0.495 177.039 176.600 -0.093 0.000 1.005 28 K CA -0.649 55.535 56.287 -0.172 0.000 0.932 28 K CB 1.027 33.241 32.500 -0.475 0.000 1.021 28 K HN 0.152 nan 8.250 nan 0.000 0.462 29 R N 1.710 122.210 120.500 0.001 0.000 2.242 29 R HA 0.227 4.570 4.340 0.005 0.000 0.334 29 R C -0.962 175.458 176.300 0.200 0.000 1.071 29 R CA -0.214 55.951 56.100 0.107 0.000 0.922 29 R CB 0.240 30.602 30.300 0.103 0.000 1.023 29 R HN 0.227 nan 8.270 nan 0.000 0.458 30 V N 3.552 123.570 119.914 0.174 0.000 2.531 30 V HA 0.568 4.690 4.120 0.005 0.000 0.301 30 V C -0.484 175.663 176.094 0.089 0.000 1.034 30 V CA -0.951 61.417 62.300 0.113 0.000 0.865 30 V CB 1.754 33.596 31.823 0.031 0.000 0.995 30 V HN 0.880 nan 8.190 nan 0.000 0.424 31 A N 4.441 127.173 122.820 -0.147 0.000 2.287 31 A HA 0.858 5.181 4.320 0.005 0.000 0.317 31 A C -0.437 177.097 177.584 -0.082 0.000 1.220 31 A CA -0.578 51.295 52.037 -0.273 0.000 0.835 31 A CB 1.386 19.674 19.000 -1.185 0.000 1.180 31 A HN 1.405 nan 8.150 nan 0.000 0.500 32 V N 1.145 121.154 119.914 0.160 0.000 2.513 32 V HA 0.809 4.932 4.120 0.005 0.000 0.299 32 V C -0.487 175.683 176.094 0.126 0.000 1.035 32 V CA -0.670 61.731 62.300 0.169 0.000 0.889 32 V CB 0.954 32.961 31.823 0.306 0.000 0.988 32 V HN 0.626 nan 8.190 nan 0.000 0.440 33 I N 4.020 124.607 120.570 0.027 0.000 2.433 33 I HA 0.647 4.820 4.170 0.005 0.000 0.292 33 I C -0.374 175.747 176.117 0.006 0.000 1.001 33 I CA -0.101 61.159 61.300 -0.067 0.000 1.119 33 I CB 1.804 39.735 38.000 -0.115 0.000 1.289 33 I HN 0.747 nan 8.210 nan 0.000 0.438 34 D N 3.823 124.244 120.400 0.035 0.000 2.579 34 D HA 0.391 5.033 4.640 0.005 0.000 0.257 34 D C 0.490 176.753 176.300 -0.061 0.000 1.176 34 D CA -0.512 53.528 54.000 0.067 0.000 0.914 34 D CB 2.484 43.418 40.800 0.224 0.000 1.431 34 D HN 0.342 nan 8.370 nan 0.000 0.454 35 L N -0.035 121.068 121.223 -0.200 0.000 2.217 35 L HA -0.015 4.328 4.340 0.005 0.000 0.211 35 L C 1.058 177.871 176.870 -0.095 0.000 1.107 35 L CA 0.885 55.482 54.840 -0.405 0.000 0.783 35 L CB -0.204 41.400 42.059 -0.759 0.000 0.919 35 L HN 0.415 nan 8.230 nan 0.000 0.442 36 Q N -2.333 117.510 119.800 0.072 0.000 2.738 36 Q HA 0.303 4.646 4.340 0.005 0.000 0.301 36 Q C -0.673 175.377 176.000 0.084 0.000 0.901 36 Q CA -0.862 55.021 55.803 0.133 0.000 0.756 36 Q CB 1.543 30.363 28.738 0.136 0.000 1.463 36 Q HN -0.183 nan 8.270 nan 0.000 0.432 37 K N -0.588 119.835 120.400 0.038 0.000 2.240 37 K HA 0.145 4.468 4.320 0.005 0.000 0.202 37 K C 0.420 177.035 176.600 0.025 0.000 1.053 37 K CA 0.002 56.247 56.287 -0.071 0.000 0.973 37 K CB 0.275 32.716 32.500 -0.097 0.000 0.924 37 K HN 0.457 nan 8.250 nan 0.000 0.477 38 H N 2.109 121.152 119.070 -0.045 0.000 2.646 38 H HA 0.018 4.576 4.556 0.005 0.000 0.325 38 H C -0.468 174.808 175.328 -0.087 0.000 1.075 38 H CA -0.344 55.651 56.048 -0.087 0.000 1.421 38 H CB 0.456 30.123 29.762 -0.158 0.000 1.461 38 H HN 0.200 nan 8.280 nan 0.000 0.525 39 H N 2.624 121.696 119.070 0.004 0.000 2.852 39 H HA 0.389 4.948 4.556 0.005 0.000 0.362 39 H C 0.744 176.205 175.328 0.222 0.000 1.122 39 H CA 0.167 56.283 56.048 0.114 0.000 1.419 39 H CB 0.435 30.232 29.762 0.059 0.000 1.401 39 H HN 0.941 nan 8.280 nan 0.000 0.609 40 G N 0.886 109.797 108.800 0.185 0.000 2.498 40 G HA2 -0.102 3.861 3.960 0.005 0.000 0.651 40 G HA3 -0.102 3.861 3.960 0.005 0.000 0.651 40 G C -2.939 171.559 174.900 -0.671 0.000 1.284 40 G CA -0.879 44.005 45.100 -0.359 0.000 0.950 40 G HN 0.781 nan 8.290 nan 0.000 0.511 41 P HA 0.117 nan 4.420 nan 0.000 0.263 41 P C -1.477 175.501 177.300 -0.536 0.000 1.168 41 P CA -0.097 62.479 63.100 -0.872 0.000 0.759 41 P CB 0.559 31.917 31.700 -0.569 0.000 0.782 42 P HA -0.025 nan 4.420 nan 0.000 0.232 42 P C 0.708 177.624 177.300 -0.640 0.000 1.170 42 P CA 1.337 64.065 63.100 -0.620 0.000 0.824 42 P CB 0.330 31.661 31.700 -0.615 0.000 0.896 43 H N -2.259 116.718 119.070 -0.154 0.000 2.592 43 H HA 0.118 4.677 4.556 0.005 0.000 0.265 43 H C 0.701 176.207 175.328 0.296 0.000 0.955 43 H CA 0.280 56.382 56.048 0.090 0.000 1.175 43 H CB -0.019 29.774 29.762 0.051 0.000 1.433 43 H HN 0.042 nan 8.280 nan 0.000 0.537 44 Y N -0.661 119.786 120.300 0.245 0.000 2.765 44 Y HA -0.379 4.174 4.550 0.005 0.000 0.475 44 Y C 1.450 177.493 175.900 0.239 0.000 1.140 44 Y CA 0.448 58.690 58.100 0.237 0.000 2.801 44 Y CB -1.749 36.877 38.460 0.277 0.000 1.100 44 Y HN 0.290 nan 8.280 nan 0.000 0.598 45 A N 1.733 124.820 122.820 0.446 0.000 2.366 45 A HA 0.734 5.057 4.320 0.005 0.000 0.249 45 A C 0.474 178.188 177.584 0.217 0.000 1.084 45 A CA 0.702 52.912 52.037 0.288 0.000 0.794 45 A CB 0.325 19.501 19.000 0.295 0.000 1.034 45 A HN 1.462 nan 8.150 nan 0.000 0.491 46 A N -0.098 122.806 122.820 0.140 0.000 2.515 46 A HA 0.590 4.913 4.320 0.005 0.000 0.299 46 A C -0.677 176.912 177.584 0.010 0.000 1.179 46 A CA -0.591 51.495 52.037 0.082 0.000 0.656 46 A CB 0.001 19.056 19.000 0.093 0.000 1.306 46 A HN 2.002 nan 8.150 nan 0.000 0.459 47 L N 0.940 122.109 121.223 -0.091 0.000 2.628 47 L HA 0.418 4.761 4.340 0.005 0.000 0.274 47 L C 1.124 177.824 176.870 -0.283 0.000 1.209 47 L CA 2.740 57.415 54.840 -0.275 0.000 0.930 47 L CB -0.161 41.510 42.059 -0.647 0.000 1.183 47 L HN 2.018 nan 8.230 nan 0.000 0.492 48 G N 1.901 110.523 108.800 -0.297 0.000 2.617 48 G HA2 0.275 4.237 3.960 0.005 0.000 0.197 48 G HA3 0.275 4.237 3.960 0.005 0.000 0.197 48 G C 0.930 175.831 174.900 0.001 0.000 1.017 48 G CA 0.024 45.034 45.100 -0.150 0.000 0.713 48 G HN 2.089 nan 8.290 nan 0.000 0.481 49 G N -1.517 107.292 108.800 0.016 0.000 2.631 49 G HA2 0.232 4.195 3.960 0.005 0.000 0.504 49 G HA3 0.232 4.195 3.960 0.005 0.000 0.504 49 G C 0.587 175.535 174.900 0.080 0.000 1.306 49 G CA 0.560 45.694 45.100 0.056 0.000 0.897 49 G HN 1.120 nan 8.290 nan 0.000 0.520 50 T N -0.250 114.362 114.554 0.096 0.000 2.821 50 T HA -0.143 4.209 4.350 0.005 0.000 0.267 50 T C 2.567 177.299 174.700 0.053 0.000 1.046 50 T CA 2.659 64.819 62.100 0.100 0.000 1.139 50 T CB -0.539 68.405 68.868 0.127 0.000 0.871 50 T HN 1.331 nan 8.240 nan 0.000 0.454 51 C N 1.264 120.596 119.300 0.053 0.000 2.432 51 C HA -0.032 4.430 4.460 0.005 0.000 0.277 51 C C 2.658 177.636 174.990 -0.021 0.000 1.249 51 C CA 0.474 59.508 59.018 0.026 0.000 1.725 51 C CB -1.246 26.517 27.740 0.039 0.000 2.028 51 C HN 0.350 nan 8.230 nan 0.000 0.477 52 V N 2.193 122.107 119.914 0.001 0.000 2.379 52 V HA -0.126 3.997 4.120 0.005 0.000 0.245 52 V C 2.427 178.478 176.094 -0.072 0.000 1.044 52 V CA 2.356 64.646 62.300 -0.017 0.000 1.036 52 V CB -0.709 31.159 31.823 0.074 0.000 0.664 52 V HN 0.616 nan 8.190 nan 0.000 0.453 53 N N 0.456 119.135 118.700 -0.034 0.000 2.278 53 N HA -0.003 4.739 4.740 0.005 0.000 0.181 53 N C 1.001 176.397 175.510 -0.189 0.000 1.023 53 N CA 1.773 54.799 53.050 -0.040 0.000 0.862 53 N CB 0.583 39.138 38.487 0.113 0.000 1.003 53 N HN 0.522 nan 8.380 nan 0.000 0.431 54 V N -2.590 117.200 119.914 -0.207 0.000 2.792 54 V HA 0.729 4.852 4.120 0.005 0.000 0.360 54 V C 0.250 176.185 176.094 -0.264 0.000 1.306 54 V CA -0.448 61.566 62.300 -0.478 0.000 1.245 54 V CB 0.563 32.386 31.823 -0.000 0.000 1.382 54 V HN 0.201 nan 8.190 nan 0.000 0.636 55 G N -0.305 108.367 108.800 -0.213 0.000 3.198 55 G HA2 0.272 4.235 3.960 0.005 0.000 0.166 55 G HA3 0.272 4.235 3.960 0.005 0.000 0.166 55 G C 0.869 175.795 174.900 0.042 0.000 1.134 55 G CA 0.578 45.706 45.100 0.047 0.000 0.941 55 G HN 0.326 nan 8.290 nan 0.000 0.639 56 C N 0.086 119.411 119.300 0.043 0.000 2.336 56 C HA -0.123 4.340 4.460 0.005 0.000 0.272 56 C C 2.825 177.750 174.990 -0.109 0.000 1.160 56 C CA 1.133 60.138 59.018 -0.021 0.000 1.783 56 C CB -1.667 26.062 27.740 -0.019 0.000 2.050 56 C HN 0.303 nan 8.230 nan 0.000 0.443 57 V N 3.184 123.029 119.914 -0.114 0.000 2.220 57 V HA -0.174 3.949 4.120 0.005 0.000 0.246 57 V C 0.451 176.443 176.094 -0.170 0.000 1.049 57 V CA 2.889 65.100 62.300 -0.149 0.000 1.003 57 V CB -2.094 29.646 31.823 -0.138 0.000 0.634 57 V HN 0.427 nan 8.190 nan 0.000 0.444 58 P HA -0.193 nan 4.420 nan 0.000 0.217 58 P C 1.622 178.926 177.300 0.007 0.000 1.150 58 P CA 1.491 64.482 63.100 -0.180 0.000 0.832 58 P CB -0.133 31.311 31.700 -0.427 0.000 0.787 59 K N 1.477 121.936 120.400 0.098 0.000 2.009 59 K HA -0.203 4.120 4.320 0.005 0.000 0.210 59 K C 2.127 178.626 176.600 -0.168 0.000 1.049 59 K CA 1.986 58.290 56.287 0.029 0.000 0.929 59 K CB -0.689 31.853 32.500 0.070 0.000 0.714 59 K HN -0.126 nan 8.250 nan 0.000 0.440 60 K N 1.122 121.378 120.400 -0.239 0.000 2.063 60 K HA -0.060 4.263 4.320 0.005 0.000 0.208 60 K C 2.302 178.772 176.600 -0.216 0.000 1.048 60 K CA 1.402 57.480 56.287 -0.347 0.000 0.928 60 K CB -0.422 31.805 32.500 -0.455 0.000 0.713 60 K HN 0.264 nan 8.250 nan 0.000 0.442 61 L N -0.229 120.895 121.223 -0.166 0.000 2.131 61 L HA -0.133 4.210 4.340 0.005 0.000 0.210 61 L C 2.471 179.282 176.870 -0.099 0.000 1.092 61 L CA 1.291 56.059 54.840 -0.119 0.000 0.759 61 L CB -0.313 41.673 42.059 -0.123 0.000 0.903 61 L HN 0.255 nan 8.230 nan 0.000 0.435 62 M N -1.417 118.104 119.600 -0.133 0.000 2.200 62 M HA -0.137 4.346 4.480 0.005 0.000 0.265 62 M C 2.264 178.519 176.300 -0.074 0.000 1.066 62 M CA 1.071 56.281 55.300 -0.150 0.000 1.127 62 M CB -0.200 32.250 32.600 -0.250 0.000 1.379 62 M HN 0.018 nan 8.290 nan 0.000 0.420 63 V N 0.095 119.937 119.914 -0.119 0.000 2.343 63 V HA -0.250 3.872 4.120 0.005 0.000 0.247 63 V C 2.313 178.387 176.094 -0.034 0.000 1.051 63 V CA 2.228 64.484 62.300 -0.074 0.000 1.036 63 V CB -0.969 30.807 31.823 -0.079 0.000 0.654 63 V HN 0.493 nan 8.190 nan 0.000 0.451 64 T N 0.308 114.830 114.554 -0.055 0.000 2.684 64 T HA -0.159 4.193 4.350 0.005 0.000 0.267 64 T C 1.903 176.596 174.700 -0.013 0.000 1.036 64 T CA 1.682 63.735 62.100 -0.078 0.000 1.148 64 T CB -0.731 68.103 68.868 -0.057 0.000 0.863 64 T HN 0.631 nan 8.240 nan 0.000 0.436 65 G N 1.118 110.021 108.800 0.172 0.000 2.446 65 G HA2 -0.096 3.867 3.960 0.005 0.000 0.217 65 G HA3 -0.096 3.867 3.960 0.005 0.000 0.217 65 G C 1.852 176.993 174.900 0.401 0.000 1.168 65 G CA 0.988 46.346 45.100 0.430 0.000 0.771 65 G HN 0.592 nan 8.290 nan 0.000 0.551 66 A N 1.103 124.115 122.820 0.321 0.000 1.940 66 A HA -0.119 4.204 4.320 0.005 0.000 0.219 66 A C 2.236 179.834 177.584 0.023 0.000 1.176 66 A CA 1.749 53.889 52.037 0.172 0.000 0.631 66 A CB -0.535 18.561 19.000 0.159 0.000 0.814 66 A HN 0.390 nan 8.150 nan 0.000 0.446 67 N N -1.190 117.483 118.700 -0.045 0.000 2.272 67 N HA -0.187 4.555 4.740 0.005 0.000 0.185 67 N C 1.321 176.739 175.510 -0.153 0.000 1.014 67 N CA 1.488 54.458 53.050 -0.134 0.000 0.870 67 N CB -0.374 37.982 38.487 -0.218 0.000 0.975 67 N HN 0.650 nan 8.380 nan 0.000 0.433 68 Y N 1.028 121.310 120.300 -0.029 0.000 2.384 68 Y HA -0.089 4.464 4.550 0.005 0.000 0.289 68 Y C 2.477 178.341 175.900 -0.059 0.000 1.152 68 Y CA 0.646 58.718 58.100 -0.047 0.000 1.258 68 Y CB -0.373 38.057 38.460 -0.049 0.000 0.979 68 Y HN 0.098 nan 8.280 nan 0.000 0.549 69 M N 0.038 119.669 119.600 0.052 0.000 2.067 69 M HA -0.241 4.242 4.480 0.005 0.000 0.260 69 M C 1.331 177.652 176.300 0.035 0.000 1.069 69 M CA 2.208 57.513 55.300 0.008 0.000 1.117 69 M CB -0.084 32.495 32.600 -0.035 0.000 1.334 69 M HN 0.080 nan 8.290 nan 0.000 0.407 70 D N 0.221 120.639 120.400 0.030 0.000 2.084 70 D HA -0.156 4.487 4.640 0.005 0.000 0.194 70 D C 2.101 178.432 176.300 0.052 0.000 0.990 70 D CA 2.389 56.417 54.000 0.046 0.000 0.826 70 D CB -0.820 40.000 40.800 0.033 0.000 0.971 70 D HN 0.564 nan 8.370 nan 0.000 0.453 71 T N -0.703 113.868 114.554 0.029 0.000 2.746 71 T HA -0.123 4.230 4.350 0.005 0.000 0.267 71 T C 2.228 176.956 174.700 0.046 0.000 1.039 71 T CA 0.792 62.907 62.100 0.025 0.000 1.142 71 T CB -0.647 68.202 68.868 -0.032 0.000 0.866 71 T HN 0.138 nan 8.240 nan 0.000 0.444 72 I N 1.000 121.613 120.570 0.072 0.000 2.315 72 I HA -0.085 4.088 4.170 0.005 0.000 0.248 72 I C 3.123 179.284 176.117 0.073 0.000 1.117 72 I CA 1.281 62.615 61.300 0.057 0.000 1.404 72 I CB -0.369 37.663 38.000 0.053 0.000 1.071 72 I HN 0.212 nan 8.210 nan 0.000 0.419 73 R N 1.302 121.849 120.500 0.078 0.000 2.066 73 R HA -0.187 4.156 4.340 0.005 0.000 0.232 73 R C 2.016 178.392 176.300 0.127 0.000 1.131 73 R CA 1.649 57.805 56.100 0.093 0.000 0.955 73 R CB -0.121 30.230 30.300 0.084 0.000 0.851 73 R HN 0.354 nan 8.270 nan 0.000 0.432 74 E N 0.221 120.502 120.200 0.136 0.000 2.265 74 E HA -0.145 4.208 4.350 0.005 0.000 0.196 74 E C 1.865 178.633 176.600 0.280 0.000 0.996 74 E CA 1.302 57.822 56.400 0.199 0.000 0.832 74 E CB 0.065 29.880 29.700 0.192 0.000 0.756 74 E HN 0.479 nan 8.360 nan 0.000 0.491 75 S N 0.706 116.536 115.700 0.217 0.000 2.399 75 S HA -0.137 4.336 4.470 0.005 0.000 0.231 75 S C 2.203 177.079 174.600 0.460 0.000 1.022 75 S CA 0.791 59.175 58.200 0.306 0.000 0.983 75 S CB -0.148 63.115 63.200 0.105 0.000 0.803 75 S HN 0.290 nan 8.310 nan 0.000 0.480 76 A N 2.093 125.094 122.820 0.301 0.000 1.883 76 A HA 0.145 4.468 4.320 0.005 0.000 0.217 76 A C 2.445 180.132 177.584 0.173 0.000 1.186 76 A CA 1.641 53.813 52.037 0.226 0.000 0.624 76 A CB -1.838 17.250 19.000 0.146 0.000 0.822 76 A HN 0.702 nan 8.150 nan 0.000 0.444 77 G N -1.952 106.939 108.800 0.152 0.000 2.470 77 G HA2 -0.111 3.852 3.960 0.005 0.000 0.220 77 G HA3 -0.111 3.852 3.960 0.005 0.000 0.220 77 G C 0.946 175.740 174.900 -0.177 0.000 1.121 77 G CA 0.812 45.899 45.100 -0.022 0.000 0.766 77 G HN 0.455 nan 8.290 nan 0.000 0.553 78 F N 0.427 120.456 119.950 0.133 0.000 2.692 78 F HA 0.372 4.903 4.527 0.005 0.000 0.303 78 F C 1.856 177.664 175.800 0.013 0.000 1.114 78 F CA 0.254 58.331 58.000 0.128 0.000 1.361 78 F CB 0.565 39.715 39.000 0.249 0.000 1.063 78 F HN 0.214 nan 8.300 nan 0.000 0.550 79 G N -1.037 107.794 108.800 0.052 0.000 2.157 79 G HA2 -0.303 3.660 3.960 0.005 0.000 0.239 79 G HA3 -0.303 3.660 3.960 0.005 0.000 0.239 79 G C -0.225 174.524 174.900 -0.253 0.000 0.982 79 G CA -0.656 44.368 45.100 -0.125 0.000 0.650 79 G HN 0.293 nan 8.290 nan 0.000 0.527 80 W N 2.105 123.458 121.300 0.088 0.000 2.416 80 W HA 0.590 5.252 4.660 0.004 0.000 0.318 80 W C 0.549 177.099 176.519 0.051 0.000 1.150 80 W CA -0.512 56.875 57.345 0.069 0.000 1.392 80 W CB 0.493 30.000 29.460 0.079 0.000 1.311 80 W HN 0.177 nan 8.180 nan 0.000 0.436 81 E N 4.278 124.556 120.200 0.130 0.000 2.197 81 E HA 0.582 4.935 4.350 0.005 0.000 0.281 81 E C -0.590 176.089 176.600 0.130 0.000 0.995 81 E CA -0.901 55.559 56.400 0.101 0.000 0.808 81 E CB 1.072 30.790 29.700 0.030 0.000 1.093 81 E HN 0.361 nan 8.360 nan 0.000 0.394 82 L N -0.815 120.477 121.223 0.116 0.000 2.671 82 L HA 0.479 4.822 4.340 0.005 0.000 0.259 82 L C -0.724 176.189 176.870 0.071 0.000 1.021 82 L CA -1.231 53.669 54.840 0.100 0.000 0.871 82 L CB 1.025 43.156 42.059 0.121 0.000 1.472 82 L HN 0.148 nan 8.230 nan 0.000 0.410 83 D N 1.103 121.536 120.400 0.056 0.000 2.357 83 D HA 0.103 4.745 4.640 0.005 0.000 0.265 83 D C 0.859 177.186 176.300 0.044 0.000 1.334 83 D CA 0.083 54.109 54.000 0.044 0.000 0.984 83 D CB 0.732 41.553 40.800 0.035 0.000 1.077 83 D HN 0.477 nan 8.370 nan 0.000 0.514 84 R N 2.672 123.200 120.500 0.046 0.000 2.193 84 R HA -0.097 4.246 4.340 0.005 0.000 0.229 84 R C 1.240 177.561 176.300 0.035 0.000 1.110 84 R CA 0.661 56.788 56.100 0.045 0.000 0.988 84 R CB 0.010 30.338 30.300 0.048 0.000 0.871 84 R HN 0.525 nan 8.270 nan 0.000 0.458 85 E N 0.239 120.458 120.200 0.031 0.000 2.208 85 E HA -0.070 4.282 4.350 0.005 0.000 0.193 85 E C 1.770 178.386 176.600 0.025 0.000 0.988 85 E CA 1.194 57.610 56.400 0.026 0.000 0.828 85 E CB -0.177 29.537 29.700 0.024 0.000 0.763 85 E HN 0.322 nan 8.360 nan 0.000 0.478 86 S N 0.186 115.902 115.700 0.027 0.000 2.481 86 S HA -0.015 4.457 4.470 0.005 0.000 0.231 86 S C 1.117 175.730 174.600 0.023 0.000 0.996 86 S CA -0.114 58.101 58.200 0.025 0.000 0.942 86 S CB -0.232 62.983 63.200 0.025 0.000 0.768 86 S HN -0.072 nan 8.310 nan 0.000 0.520 87 V N 4.532 124.460 119.914 0.023 0.000 2.446 87 V HA 0.333 4.456 4.120 0.005 0.000 0.276 87 V C 0.436 176.538 176.094 0.015 0.000 1.030 87 V CA -0.103 62.207 62.300 0.016 0.000 1.033 87 V CB -0.595 31.239 31.823 0.018 0.000 0.993 87 V HN 0.644 nan 8.190 nan 0.000 0.477 88 R N 4.954 125.463 120.500 0.014 0.000 2.566 88 R HA 0.613 4.956 4.340 0.005 0.000 0.271 88 R C -3.139 173.181 176.300 0.034 0.000 1.071 88 R CA -1.573 54.541 56.100 0.024 0.000 0.915 88 R CB 1.418 31.740 30.300 0.038 0.000 1.228 88 R HN 0.478 nan 8.270 nan 0.000 0.449 89 P HA 0.134 nan 4.420 nan 0.000 0.275 89 P C -1.050 176.399 177.300 0.248 0.000 1.228 89 P CA -0.448 62.708 63.100 0.093 0.000 0.786 89 P CB 0.694 32.397 31.700 0.004 0.000 0.927 90 N N 2.033 120.945 118.700 0.353 0.000 2.762 90 N HA 0.021 4.764 4.740 0.005 0.000 0.252 90 N C 0.794 176.512 175.510 0.346 0.000 1.269 90 N CA -0.659 52.565 53.050 0.290 0.000 0.799 90 N CB -0.096 38.491 38.487 0.167 0.000 1.173 90 N HN 0.563 nan 8.380 nan 0.000 0.516 91 W N 3.607 125.019 121.300 0.187 0.000 2.304 91 W HA -0.319 4.344 4.660 0.004 0.000 0.315 91 W C 1.359 177.861 176.519 -0.029 0.000 1.233 91 W CA 2.466 59.809 57.345 -0.003 0.000 1.261 91 W CB 0.127 29.610 29.460 0.038 0.000 1.150 91 W HN 0.548 nan 8.180 nan 0.000 0.494 92 K N 0.957 121.490 120.400 0.221 0.000 2.097 92 K HA -0.087 4.236 4.320 0.005 0.000 0.206 92 K C 2.016 178.596 176.600 -0.034 0.000 1.049 92 K CA 2.309 58.646 56.287 0.084 0.000 0.933 92 K CB -1.262 31.326 32.500 0.147 0.000 0.717 92 K HN -0.028 nan 8.250 nan 0.000 0.442 93 A N 0.845 123.662 122.820 -0.005 0.000 1.968 93 A HA 0.042 4.365 4.320 0.005 0.000 0.217 93 A C 2.125 179.646 177.584 -0.105 0.000 1.169 93 A CA 1.133 53.153 52.037 -0.029 0.000 0.638 93 A CB -0.585 18.422 19.000 0.012 0.000 0.812 93 A HN 0.358 nan 8.150 nan 0.000 0.446 94 L N -0.026 121.082 121.223 -0.192 0.000 1.994 94 L HA -0.133 4.209 4.340 0.005 0.000 0.208 94 L C 2.077 178.714 176.870 -0.387 0.000 1.071 94 L CA 1.784 56.431 54.840 -0.322 0.000 0.745 94 L CB -0.442 41.246 42.059 -0.618 0.000 0.892 94 L HN 0.291 nan 8.230 nan 0.000 0.431 95 I N 0.428 120.686 120.570 -0.520 0.000 2.163 95 I HA -0.278 3.895 4.170 0.005 0.000 0.243 95 I C 2.744 178.742 176.117 -0.199 0.000 1.085 95 I CA 1.572 62.618 61.300 -0.422 0.000 1.347 95 I CB -2.051 35.686 38.000 -0.439 0.000 1.044 95 I HN 0.404 nan 8.210 nan 0.000 0.408 96 A N 0.836 123.582 122.820 -0.123 0.000 1.883 96 A HA -0.155 4.167 4.320 0.005 0.000 0.217 96 A C 2.587 180.136 177.584 -0.058 0.000 1.186 96 A CA 2.286 54.296 52.037 -0.045 0.000 0.624 96 A CB -0.915 18.075 19.000 -0.017 0.000 0.822 96 A HN 0.427 nan 8.150 nan 0.000 0.444 97 A N -0.230 122.537 122.820 -0.089 0.000 1.883 97 A HA -0.195 4.128 4.320 0.005 0.000 0.217 97 A C 2.196 179.714 177.584 -0.109 0.000 1.186 97 A CA 2.097 54.083 52.037 -0.085 0.000 0.624 97 A CB -0.465 18.485 19.000 -0.085 0.000 0.822 97 A HN 0.442 nan 8.150 nan 0.000 0.444 98 K N -0.014 120.292 120.400 -0.155 0.000 2.057 98 K HA -0.194 4.129 4.320 0.005 0.000 0.207 98 K C 1.612 178.089 176.600 -0.205 0.000 1.049 98 K CA 1.818 57.991 56.287 -0.191 0.000 0.931 98 K CB -0.493 31.866 32.500 -0.234 0.000 0.714 98 K HN 0.417 nan 8.250 nan 0.000 0.440 99 N N 1.646 120.260 118.700 -0.144 0.000 2.069 99 N HA -0.188 4.555 4.740 0.005 0.000 0.191 99 N C 1.754 177.262 175.510 -0.005 0.000 1.031 99 N CA 1.302 54.323 53.050 -0.049 0.000 0.852 99 N CB -0.303 38.292 38.487 0.179 0.000 1.018 99 N HN 0.337 nan 8.380 nan 0.000 0.423 100 K N 0.654 121.049 120.400 -0.008 0.000 2.103 100 K HA -0.061 4.262 4.320 0.005 0.000 0.207 100 K C 1.851 178.416 176.600 -0.058 0.000 1.048 100 K CA 1.314 57.595 56.287 -0.010 0.000 0.930 100 K CB -0.068 32.422 32.500 -0.017 0.000 0.716 100 K HN 0.133 nan 8.250 nan 0.000 0.444 101 A N 0.592 123.352 122.820 -0.101 0.000 1.855 101 A HA -0.088 4.235 4.320 0.005 0.000 0.215 101 A C 2.238 179.730 177.584 -0.153 0.000 1.191 101 A CA 1.565 53.529 52.037 -0.121 0.000 0.613 101 A CB -0.667 18.254 19.000 -0.132 0.000 0.829 101 A HN 0.157 nan 8.150 nan 0.000 0.442 102 V N 0.066 119.844 119.914 -0.226 0.000 2.343 102 V HA -0.230 3.893 4.120 0.005 0.000 0.247 102 V C 2.773 178.776 176.094 -0.152 0.000 1.051 102 V CA 2.344 64.477 62.300 -0.278 0.000 1.036 102 V CB -0.914 30.560 31.823 -0.583 0.000 0.654 102 V HN 0.543 nan 8.190 nan 0.000 0.451 103 S N 0.618 116.276 115.700 -0.070 0.000 2.382 103 S HA -0.140 4.333 4.470 0.005 0.000 0.228 103 S C 2.078 176.628 174.600 -0.083 0.000 1.027 103 S CA 1.358 59.539 58.200 -0.032 0.000 0.991 103 S CB -0.687 62.516 63.200 0.006 0.000 0.823 103 S HN 0.712 nan 8.310 nan 0.000 0.469 104 G N 1.379 110.124 108.800 -0.091 0.000 2.432 104 G HA2 -0.125 3.838 3.960 0.005 0.000 0.219 104 G HA3 -0.125 3.838 3.960 0.005 0.000 0.219 104 G C 1.290 176.090 174.900 -0.167 0.000 1.135 104 G CA 0.560 45.595 45.100 -0.108 0.000 0.767 104 G HN 0.502 nan 8.290 nan 0.000 0.550 105 I N 0.519 120.973 120.570 -0.194 0.000 2.286 105 I HA -0.129 4.044 4.170 0.005 0.000 0.245 105 I C 2.502 178.351 176.117 -0.447 0.000 1.104 105 I CA 0.884 62.000 61.300 -0.308 0.000 1.397 105 I CB -0.444 37.417 38.000 -0.231 0.000 1.072 105 I HN 0.191 nan 8.210 nan 0.000 0.417 106 N N 1.030 119.603 118.700 -0.211 0.000 2.061 106 N HA -0.231 4.512 4.740 0.005 0.000 0.193 106 N C 1.230 176.661 175.510 -0.131 0.000 1.030 106 N CA 1.611 54.614 53.050 -0.078 0.000 0.856 106 N CB -0.117 38.349 38.487 -0.036 0.000 1.023 106 N HN 0.284 nan 8.380 nan 0.000 0.424 107 D N -0.245 120.069 120.400 -0.143 0.000 2.263 107 D HA -0.101 4.542 4.640 0.005 0.000 0.208 107 D C 2.073 178.295 176.300 -0.131 0.000 0.971 107 D CA 0.797 54.737 54.000 -0.101 0.000 0.867 107 D CB -0.300 40.453 40.800 -0.077 0.000 0.929 107 D HN 0.305 nan 8.370 nan 0.000 0.492 108 S N -0.511 115.028 115.700 -0.269 0.000 2.428 108 S HA -0.172 4.300 4.470 0.005 0.000 0.230 108 S C 1.877 176.376 174.600 -0.167 0.000 1.014 108 S CA 0.359 58.406 58.200 -0.254 0.000 0.957 108 S CB -0.622 62.367 63.200 -0.352 0.000 0.784 108 S HN 0.182 nan 8.310 nan 0.000 0.499 109 Y N 2.561 122.873 120.300 0.020 0.000 2.333 109 Y HA 0.001 4.554 4.550 0.005 0.000 0.290 109 Y C 2.414 178.440 175.900 0.210 0.000 1.144 109 Y CA 0.714 58.889 58.100 0.125 0.000 1.228 109 Y CB -0.910 37.586 38.460 0.061 0.000 0.985 109 Y HN 0.440 nan 8.280 nan 0.000 0.542 110 E N -0.608 119.712 120.200 0.200 0.000 2.058 110 E HA -0.194 4.159 4.350 0.005 0.000 0.194 110 E C 2.587 179.296 176.600 0.182 0.000 0.997 110 E CA 1.217 57.706 56.400 0.149 0.000 0.801 110 E CB -0.583 29.154 29.700 0.061 0.000 0.746 110 E HN 0.537 nan 8.360 nan 0.000 0.450 111 G N 0.907 109.784 108.800 0.127 0.000 2.403 111 G HA2 -0.232 3.731 3.960 0.005 0.000 0.216 111 G HA3 -0.232 3.731 3.960 0.005 0.000 0.216 111 G C 1.505 176.487 174.900 0.137 0.000 1.154 111 G CA 0.478 45.640 45.100 0.104 0.000 0.784 111 G HN 0.094 nan 8.290 nan 0.000 0.538 112 M N -0.625 119.077 119.600 0.171 0.000 2.108 112 M HA -0.004 4.479 4.480 0.005 0.000 0.261 112 M C 2.164 178.511 176.300 0.079 0.000 1.066 112 M CA 1.483 56.861 55.300 0.129 0.000 1.107 112 M CB -0.150 32.537 32.600 0.146 0.000 1.356 112 M HN 0.248 nan 8.290 nan 0.000 0.406 113 F N -0.071 119.970 119.950 0.152 0.000 2.187 113 F HA 0.020 4.550 4.527 0.005 0.000 0.295 113 F C 2.606 178.473 175.800 0.113 0.000 1.091 113 F CA 1.234 59.320 58.000 0.143 0.000 1.308 113 F CB -0.981 38.094 39.000 0.125 0.000 1.030 113 F HN 0.190 nan 8.300 nan 0.000 0.487 114 A N -0.349 122.625 122.820 0.256 0.000 1.933 114 A HA -0.172 4.151 4.320 0.005 0.000 0.218 114 A C 1.552 179.202 177.584 0.111 0.000 1.175 114 A CA 2.004 54.136 52.037 0.159 0.000 0.628 114 A CB -0.661 18.413 19.000 0.123 0.000 0.814 114 A HN 0.249 nan 8.150 nan 0.000 0.444 115 D N -0.457 120.006 120.400 0.105 0.000 2.328 115 D HA 0.088 4.731 4.640 0.005 0.000 0.226 115 D C -0.337 176.004 176.300 0.068 0.000 1.066 115 D CA 0.590 54.638 54.000 0.081 0.000 0.861 115 D CB 0.161 41.012 40.800 0.085 0.000 0.912 115 D HN 0.233 nan 8.370 nan 0.000 0.521 116 T N 0.860 115.445 114.554 0.053 0.000 3.060 116 T HA 0.124 4.476 4.350 0.005 0.000 0.367 116 T C 0.017 174.704 174.700 -0.021 0.000 1.229 116 T CA -0.603 61.487 62.100 -0.016 0.000 1.104 116 T CB 1.569 70.401 68.868 -0.059 0.000 1.083 116 T HN -0.021 nan 8.240 nan 0.000 0.524 117 E N 1.601 121.787 120.200 -0.024 0.000 2.465 117 E HA 0.291 4.644 4.350 0.005 0.000 0.260 117 E C 1.311 177.899 176.600 -0.019 0.000 0.980 117 E CA 1.112 57.508 56.400 -0.006 0.000 0.927 117 E CB 0.080 29.771 29.700 -0.015 0.000 0.934 117 E HN 0.915 nan 8.360 nan 0.000 0.459 118 G N 3.743 112.561 108.800 0.030 0.000 2.199 118 G HA2 -0.264 3.699 3.960 0.005 0.000 0.254 118 G HA3 -0.264 3.699 3.960 0.005 0.000 0.254 118 G C 0.002 174.952 174.900 0.083 0.000 0.982 118 G CA 0.143 45.271 45.100 0.048 0.000 0.632 118 G HN 0.508 nan 8.290 nan 0.000 0.529 119 L N 2.439 123.705 121.223 0.072 0.000 2.272 119 L HA 0.678 5.021 4.340 0.005 0.000 0.289 119 L C 0.388 177.436 176.870 0.297 0.000 1.032 119 L CA 0.337 55.242 54.840 0.108 0.000 0.810 119 L CB 1.449 43.464 42.059 -0.073 0.000 1.205 119 L HN 0.388 nan 8.230 nan 0.000 0.422 120 T N 1.058 115.856 114.554 0.407 0.000 2.900 120 T HA 0.429 4.782 4.350 0.005 0.000 0.295 120 T C -0.793 174.176 174.700 0.448 0.000 1.044 120 T CA -0.615 61.744 62.100 0.432 0.000 0.995 120 T CB 1.900 70.958 68.868 0.316 0.000 1.072 120 T HN 0.306 nan 8.240 nan 0.000 0.473 121 F N 3.047 122.977 119.950 -0.034 0.000 2.420 121 F HA 0.519 5.048 4.527 0.005 0.000 0.342 121 F C -0.291 175.251 175.800 -0.430 0.000 1.113 121 F CA -0.868 56.980 58.000 -0.254 0.000 1.059 121 F CB 0.823 39.377 39.000 -0.744 0.000 1.128 121 F HN 0.674 nan 8.300 nan 0.000 0.475 122 H N 5.556 124.016 119.070 -1.018 0.000 2.589 122 H HA 0.188 4.747 4.556 0.005 0.000 0.335 122 H C -1.061 173.559 175.328 -1.181 0.000 1.019 122 H CA -0.749 54.801 56.048 -0.830 0.000 1.213 122 H CB 1.974 31.490 29.762 -0.410 0.000 1.472 122 H HN 0.614 nan 8.280 nan 0.000 0.508 123 Q N 2.549 121.855 119.800 -0.824 0.000 2.331 123 Q HA 0.501 4.844 4.340 0.005 0.000 0.257 123 Q C -0.431 175.434 176.000 -0.224 0.000 0.957 123 Q CA -0.569 54.924 55.803 -0.518 0.000 0.923 123 Q CB 0.948 29.564 28.738 -0.202 0.000 1.212 123 Q HN 1.018 nan 8.270 nan 0.000 0.443 124 G N 2.323 110.996 108.800 -0.211 0.000 2.341 124 G HA2 0.074 4.037 3.960 0.005 0.000 0.293 124 G HA3 0.074 4.037 3.960 0.005 0.000 0.293 124 G C -1.757 173.006 174.900 -0.228 0.000 1.298 124 G CA -1.050 43.968 45.100 -0.135 0.000 0.868 124 G HN 0.427 nan 8.290 nan 0.000 0.540 125 F N 1.771 121.650 119.950 -0.118 0.000 2.444 125 F HA 0.515 5.045 4.527 0.005 0.000 0.360 125 F C 1.331 177.077 175.800 -0.091 0.000 1.106 125 F CA 0.741 58.670 58.000 -0.118 0.000 1.170 125 F CB 1.420 40.347 39.000 -0.122 0.000 1.113 125 F HN 0.611 nan 8.300 nan 0.000 0.521 126 G N 1.897 110.715 108.800 0.029 0.000 2.420 126 G HA2 0.662 4.624 3.960 0.005 0.000 0.284 126 G HA3 0.662 4.624 3.960 0.005 0.000 0.284 126 G C -1.175 173.743 174.900 0.030 0.000 1.177 126 G CA -0.308 44.794 45.100 0.004 0.000 0.841 126 G HN 0.911 nan 8.290 nan 0.000 0.527 127 A N 1.369 124.197 122.820 0.012 0.000 2.606 127 A HA 0.675 4.997 4.320 0.005 0.000 0.293 127 A C -0.813 176.770 177.584 -0.001 0.000 1.082 127 A CA -0.691 51.352 52.037 0.009 0.000 0.685 127 A CB 1.075 20.081 19.000 0.010 0.000 1.284 127 A HN 0.686 nan 8.150 nan 0.000 0.408 128 L N 1.623 122.845 121.223 -0.003 0.000 2.292 128 L HA 0.349 4.692 4.340 0.005 0.000 0.284 128 L C 1.354 178.223 176.870 -0.002 0.000 1.065 128 L CA -0.146 54.692 54.840 -0.005 0.000 0.806 128 L CB 1.566 43.620 42.059 -0.008 0.000 1.175 128 L HN 1.110 nan 8.230 nan 0.000 0.431 129 Q N 1.682 121.484 119.800 0.003 0.000 2.226 129 Q HA 0.005 4.348 4.340 0.005 0.000 0.199 129 Q C -0.634 175.371 176.000 0.009 0.000 0.945 129 Q CA 0.929 56.736 55.803 0.008 0.000 0.861 129 Q CB 0.690 29.437 28.738 0.015 0.000 0.953 129 Q HN 0.935 nan 8.270 nan 0.000 0.490 130 D N -2.086 118.319 120.400 0.009 0.000 2.865 130 D HA -0.046 4.596 4.640 0.005 0.000 0.343 130 D C -0.203 176.082 176.300 -0.025 0.000 1.372 130 D CA -0.333 53.670 54.000 0.005 0.000 0.862 130 D CB -0.522 40.295 40.800 0.029 0.000 1.425 130 D HN 0.026 nan 8.370 nan 0.000 0.501 131 N N -0.557 118.105 118.700 -0.064 0.000 2.585 131 N HA -0.184 4.559 4.740 0.005 0.000 0.188 131 N C -0.006 175.248 175.510 -0.427 0.000 1.102 131 N CA 1.176 54.102 53.050 -0.207 0.000 0.920 131 N CB -0.410 37.936 38.487 -0.235 0.000 0.963 131 N HN 0.478 nan 8.380 nan 0.000 0.447 132 H N -1.062 118.019 119.070 0.018 0.000 2.785 132 H HA 0.281 4.840 4.556 0.005 0.000 0.268 132 H C -0.290 175.056 175.328 0.030 0.000 1.153 132 H CA -0.051 56.009 56.048 0.020 0.000 1.111 132 H CB 0.919 30.684 29.762 0.005 0.000 1.633 132 H HN 0.130 nan 8.280 nan 0.000 0.576 133 T N 1.190 115.791 114.554 0.079 0.000 2.991 133 T HA 0.382 4.734 4.350 0.005 0.000 0.303 133 T C -0.281 174.435 174.700 0.027 0.000 1.015 133 T CA -0.531 61.607 62.100 0.064 0.000 1.007 133 T CB 2.658 71.562 68.868 0.059 0.000 1.034 133 T HN -0.174 nan 8.240 nan 0.000 0.446 134 V N 4.302 124.226 119.914 0.016 0.000 2.448 134 V HA 0.486 4.609 4.120 0.005 0.000 0.295 134 V C -0.189 175.895 176.094 -0.015 0.000 1.025 134 V CA -0.903 61.391 62.300 -0.010 0.000 0.859 134 V CB 1.494 33.294 31.823 -0.039 0.000 0.988 134 V HN 0.755 nan 8.190 nan 0.000 0.431 135 L N 4.581 125.799 121.223 -0.009 0.000 2.357 135 L HA 0.580 4.923 4.340 0.005 0.000 0.273 135 L C -0.412 176.452 176.870 -0.010 0.000 1.080 135 L CA -0.715 54.122 54.840 -0.005 0.000 0.803 135 L CB 1.726 43.787 42.059 0.003 0.000 1.174 135 L HN 0.355 nan 8.230 nan 0.000 0.443 136 V N 3.736 123.645 119.914 -0.009 0.000 2.293 136 V HA 0.390 4.513 4.120 0.005 0.000 0.275 136 V C 0.218 176.325 176.094 0.023 0.000 1.021 136 V CA -0.576 61.721 62.300 -0.006 0.000 0.815 136 V CB 0.944 32.748 31.823 -0.032 0.000 1.025 136 V HN 0.718 nan 8.190 nan 0.000 0.448 137 R N 2.152 122.686 120.500 0.056 0.000 2.607 137 R HA 0.411 4.754 4.340 0.005 0.000 0.261 137 R C 0.977 177.338 176.300 0.102 0.000 1.051 137 R CA -0.827 55.305 56.100 0.054 0.000 1.110 137 R CB 1.223 31.533 30.300 0.017 0.000 1.158 137 R HN 0.466 nan 8.270 nan 0.000 0.543 138 E N 0.602 120.834 120.200 0.054 0.000 2.106 138 E HA -0.088 4.265 4.350 0.005 0.000 0.192 138 E C 0.327 176.981 176.600 0.089 0.000 0.984 138 E CA 1.266 57.708 56.400 0.069 0.000 0.806 138 E CB 0.233 29.944 29.700 0.018 0.000 0.750 138 E HN 0.602 nan 8.360 nan 0.000 0.458 139 S N -2.905 112.717 115.700 -0.130 0.000 2.752 139 S HA 0.600 5.073 4.470 0.005 0.000 0.284 139 S C 0.710 174.626 174.600 -1.139 0.000 1.189 139 S CA -0.183 57.630 58.200 -0.645 0.000 0.835 139 S CB 1.085 64.070 63.200 -0.360 0.000 1.192 139 S HN -0.032 nan 8.310 nan 0.000 0.506 140 A N 0.178 122.048 122.820 -1.583 0.000 2.121 140 A HA 0.135 4.458 4.320 0.005 0.000 0.218 140 A C 0.798 178.134 177.584 -0.414 0.000 1.154 140 A CA 1.092 52.570 52.037 -0.931 0.000 0.679 140 A CB -0.954 17.639 19.000 -0.679 0.000 0.795 140 A HN 0.770 nan 8.150 nan 0.000 0.458 141 D N 0.051 120.239 120.400 -0.353 0.000 2.401 141 D HA 0.137 4.780 4.640 0.005 0.000 0.254 141 D C -1.689 174.520 176.300 -0.152 0.000 1.192 141 D CA -1.823 52.059 54.000 -0.198 0.000 0.885 141 D CB 1.105 41.810 40.800 -0.157 0.000 1.147 141 D HN 0.059 nan 8.370 nan 0.000 0.478 142 P HA -0.061 nan 4.420 nan 0.000 0.228 142 P C 0.270 177.536 177.300 -0.056 0.000 1.151 142 P CA 0.734 63.791 63.100 -0.071 0.000 0.770 142 P CB 0.291 31.958 31.700 -0.055 0.000 0.786 143 N N -1.192 117.471 118.700 -0.061 0.000 2.230 143 N HA 0.039 4.782 4.740 0.005 0.000 0.202 143 N C 0.369 175.851 175.510 -0.046 0.000 1.119 143 N CA 0.182 53.204 53.050 -0.046 0.000 0.851 143 N CB 0.059 38.520 38.487 -0.042 0.000 0.990 143 N HN 0.207 nan 8.380 nan 0.000 0.497 144 S N 0.010 115.674 115.700 -0.060 0.000 2.645 144 S HA 0.601 5.074 4.470 0.005 0.000 0.266 144 S C 0.528 175.110 174.600 -0.030 0.000 1.258 144 S CA -0.902 57.267 58.200 -0.052 0.000 0.990 144 S CB 1.506 64.658 63.200 -0.080 0.000 0.967 144 S HN 0.208 nan 8.310 nan 0.000 0.556 145 A N 1.067 123.877 122.820 -0.018 0.000 2.548 145 A HA 0.394 4.717 4.320 0.005 0.000 0.247 145 A C 0.113 177.698 177.584 0.000 0.000 1.067 145 A CA -0.517 51.516 52.037 -0.006 0.000 0.757 145 A CB -0.582 18.418 19.000 0.000 0.000 0.996 145 A HN 0.851 nan 8.150 nan 0.000 0.504 146 V N 5.621 125.536 119.914 0.002 0.000 2.415 146 V HA 0.023 4.146 4.120 0.005 0.000 0.267 146 V C 1.314 177.415 176.094 0.012 0.000 1.042 146 V CA 0.230 62.534 62.300 0.007 0.000 1.000 146 V CB 0.260 32.087 31.823 0.006 0.000 1.015 146 V HN 0.857 nan 8.190 nan 0.000 0.478 147 L N 3.408 124.640 121.223 0.015 0.000 2.127 147 L HA 0.242 4.585 4.340 0.005 0.000 0.203 147 L C 0.759 177.642 176.870 0.021 0.000 1.080 147 L CA 1.054 55.904 54.840 0.016 0.000 0.768 147 L CB -0.035 42.032 42.059 0.013 0.000 0.924 147 L HN 0.614 nan 8.230 nan 0.000 0.444 148 E N -1.252 118.960 120.200 0.020 0.000 2.392 148 E HA 0.375 4.728 4.350 0.005 0.000 0.279 148 E C -1.261 175.351 176.600 0.020 0.000 0.964 148 E CA -0.485 55.933 56.400 0.030 0.000 0.777 148 E CB 2.398 32.126 29.700 0.046 0.000 1.249 148 E HN -0.211 nan 8.360 nan 0.000 0.449 149 T N 2.011 116.585 114.554 0.033 0.000 2.815 149 T HA 0.428 4.781 4.350 0.005 0.000 0.289 149 T C -0.712 174.024 174.700 0.059 0.000 1.000 149 T CA -0.563 61.557 62.100 0.033 0.000 0.958 149 T CB 0.292 69.180 68.868 0.034 0.000 0.944 149 T HN 0.194 nan 8.240 nan 0.000 0.442 150 L N 3.486 124.737 121.223 0.047 0.000 2.298 150 L HA 0.497 4.840 4.340 0.005 0.000 0.284 150 L C -0.144 176.810 176.870 0.141 0.000 1.013 150 L CA -0.967 53.935 54.840 0.103 0.000 0.824 150 L CB 1.304 43.311 42.059 -0.086 0.000 1.221 150 L HN 0.571 nan 8.230 nan 0.000 0.418 151 D N 2.115 122.636 120.400 0.202 0.000 2.249 151 D HA 0.461 5.104 4.640 0.005 0.000 0.246 151 D C -0.481 175.955 176.300 0.227 0.000 1.114 151 D CA 0.129 54.224 54.000 0.159 0.000 0.854 151 D CB 1.530 42.382 40.800 0.086 0.000 1.132 151 D HN 0.446 nan 8.370 nan 0.000 0.461 152 T N 2.189 116.875 114.554 0.219 0.000 2.821 152 T HA 0.241 4.594 4.350 0.005 0.000 0.306 152 T C 0.426 175.285 174.700 0.265 0.000 1.313 152 T CA -0.512 61.739 62.100 0.251 0.000 1.012 152 T CB 1.676 70.692 68.868 0.246 0.000 1.298 152 T HN 0.318 nan 8.240 nan 0.000 0.502 153 E N 0.890 121.208 120.200 0.198 0.000 2.021 153 E HA 0.195 4.548 4.350 0.005 0.000 0.189 153 E C -0.582 175.950 176.600 -0.114 0.000 0.980 153 E CA 1.486 57.908 56.400 0.036 0.000 0.803 153 E CB 0.079 29.735 29.700 -0.074 0.000 0.766 153 E HN 0.595 nan 8.360 nan 0.000 0.449 154 Y N -0.934 119.531 120.300 0.273 0.000 2.509 154 Y HA 0.537 5.090 4.550 0.005 0.000 0.341 154 Y C -0.270 175.761 175.900 0.218 0.000 1.038 154 Y CA -0.912 57.342 58.100 0.257 0.000 1.089 154 Y CB 1.478 40.142 38.460 0.340 0.000 1.241 154 Y HN -0.158 nan 8.280 nan 0.000 0.468 155 I N 3.405 124.182 120.570 0.344 0.000 2.498 155 I HA 0.316 4.488 4.170 0.005 0.000 0.290 155 I C -1.488 174.722 176.117 0.156 0.000 1.032 155 I CA -0.895 60.518 61.300 0.189 0.000 1.073 155 I CB 2.029 40.078 38.000 0.083 0.000 1.251 155 I HN 0.299 nan 8.210 nan 0.000 0.426 156 L N 7.704 128.953 121.223 0.044 0.000 2.298 156 L HA 0.527 4.870 4.340 0.005 0.000 0.284 156 L C -1.049 175.783 176.870 -0.064 0.000 1.013 156 L CA -0.212 54.554 54.840 -0.123 0.000 0.824 156 L CB 1.176 43.039 42.059 -0.326 0.000 1.221 156 L HN 0.440 nan 8.230 nan 0.000 0.418 157 L N 6.151 127.347 121.223 -0.046 0.000 2.261 157 L HA 0.640 4.982 4.340 0.005 0.000 0.289 157 L C 0.451 177.307 176.870 -0.022 0.000 1.059 157 L CA -0.197 54.631 54.840 -0.021 0.000 0.816 157 L CB 1.079 43.133 42.059 -0.007 0.000 1.191 157 L HN 0.843 nan 8.230 nan 0.000 0.431 158 A N 1.238 124.052 122.820 -0.009 0.000 3.176 158 A HA 0.285 4.608 4.320 0.005 0.000 0.265 158 A C 0.867 178.469 177.584 0.030 0.000 0.936 158 A CA -0.280 51.763 52.037 0.009 0.000 1.033 158 A CB -0.091 18.911 19.000 0.003 0.000 1.158 158 A HN 0.708 nan 8.150 nan 0.000 0.485 159 T N -2.843 111.732 114.554 0.035 0.000 3.129 159 T HA 0.450 4.803 4.350 0.005 0.000 0.251 159 T C 1.287 176.038 174.700 0.085 0.000 1.117 159 T CA 0.918 63.045 62.100 0.046 0.000 1.034 159 T CB -0.241 68.644 68.868 0.029 0.000 0.968 159 T HN 2.029 nan 8.240 nan 0.000 0.526 160 G N 1.775 110.631 108.800 0.094 0.000 2.562 160 G HA2 -0.089 3.874 3.960 0.005 0.000 0.250 160 G HA3 -0.089 3.874 3.960 0.005 0.000 0.250 160 G C -0.055 174.938 174.900 0.156 0.000 1.269 160 G CA -0.060 45.117 45.100 0.128 0.000 0.919 160 G HN 1.468 nan 8.290 nan 0.000 0.574 161 S N -1.515 114.307 115.700 0.203 0.000 2.811 161 S HA 0.844 5.316 4.470 0.005 0.000 0.311 161 S C -0.816 174.013 174.600 0.382 0.000 1.152 161 S CA 0.111 58.451 58.200 0.234 0.000 0.864 161 S CB 2.688 65.991 63.200 0.171 0.000 1.226 161 S HN 1.789 nan 8.310 nan 0.000 0.541 162 W N 0.549 121.903 121.300 0.090 0.000 3.213 162 W HA 0.413 5.076 4.660 0.005 0.000 0.318 162 W C -3.460 173.115 176.519 0.094 0.000 1.248 162 W CA -2.117 55.290 57.345 0.103 0.000 1.187 162 W CB 1.636 31.166 29.460 0.117 0.000 1.403 162 W HN 0.467 nan 8.180 nan 0.000 0.556 163 P HA -0.034 nan 4.420 nan 0.000 0.268 163 P C -0.654 176.655 177.300 0.015 0.000 1.204 163 P CA 0.695 63.654 63.100 -0.235 0.000 0.768 163 P CB 0.589 32.019 31.700 -0.449 0.000 0.842 164 Q N 2.993 122.803 119.800 0.017 0.000 2.293 164 Q HA 0.143 4.485 4.340 0.005 0.000 0.251 164 Q C -0.347 175.673 176.000 0.034 0.000 0.930 164 Q CA -0.233 55.636 55.803 0.110 0.000 0.893 164 Q CB 0.456 29.234 28.738 0.067 0.000 1.215 164 Q HN 0.559 nan 8.270 nan 0.000 0.425 165 H N 3.089 122.184 119.070 0.041 0.000 2.615 165 H HA 0.196 4.755 4.556 0.005 0.000 0.346 165 H C 0.670 176.010 175.328 0.021 0.000 1.200 165 H CA -0.615 55.448 56.048 0.024 0.000 1.264 165 H CB 1.523 31.312 29.762 0.044 0.000 1.699 165 H HN 0.670 nan 8.280 nan 0.000 0.567 166 L N 0.525 121.815 121.223 0.112 0.000 2.095 166 L HA 0.026 4.369 4.340 0.005 0.000 0.204 166 L C 1.295 178.206 176.870 0.069 0.000 1.080 166 L CA 1.204 56.081 54.840 0.062 0.000 0.759 166 L CB -0.134 41.938 42.059 0.022 0.000 0.914 166 L HN 1.081 nan 8.230 nan 0.000 0.439 167 G N 0.956 109.806 108.800 0.083 0.000 2.176 167 G HA2 -0.279 3.684 3.960 0.005 0.000 0.252 167 G HA3 -0.279 3.684 3.960 0.005 0.000 0.252 167 G C 0.163 175.085 174.900 0.035 0.000 1.024 167 G CA 0.562 45.696 45.100 0.058 0.000 0.755 167 G HN 0.473 nan 8.290 nan 0.000 0.507 168 I N -3.467 117.121 120.570 0.029 0.000 3.076 168 I HA 0.785 4.958 4.170 0.005 0.000 0.313 168 I C 0.504 176.627 176.117 0.011 0.000 1.053 168 I CA -1.533 59.775 61.300 0.013 0.000 1.048 168 I CB 1.223 39.221 38.000 -0.002 0.000 1.264 168 I HN 0.084 nan 8.210 nan 0.000 0.498 169 E N 1.449 121.652 120.200 0.004 0.000 2.415 169 E HA 0.293 4.646 4.350 0.005 0.000 0.260 169 E C 0.837 177.438 176.600 0.000 0.000 1.016 169 E CA 0.963 57.366 56.400 0.005 0.000 0.924 169 E CB 0.166 29.868 29.700 0.003 0.000 0.961 169 E HN 1.020 nan 8.360 nan 0.000 0.459 170 G N 4.618 113.423 108.800 0.007 0.000 2.176 170 G HA2 -0.298 3.665 3.960 0.005 0.000 0.232 170 G HA3 -0.298 3.665 3.960 0.005 0.000 0.232 170 G C 0.806 175.713 174.900 0.011 0.000 0.986 170 G CA 0.257 45.361 45.100 0.006 0.000 0.643 170 G HN 0.761 nan 8.290 nan 0.000 0.522 171 D N 1.780 122.195 120.400 0.025 0.000 2.149 171 D HA -0.189 4.454 4.640 0.005 0.000 0.194 171 D C 2.050 178.399 176.300 0.081 0.000 1.001 171 D CA 1.770 55.805 54.000 0.058 0.000 0.849 171 D CB -0.291 40.565 40.800 0.094 0.000 0.939 171 D HN 0.622 nan 8.370 nan 0.000 0.449 172 D N 0.394 120.833 120.400 0.065 0.000 2.311 172 D HA -0.193 4.450 4.640 0.005 0.000 0.212 172 D C 2.309 178.639 176.300 0.050 0.000 0.972 172 D CA 0.490 54.528 54.000 0.063 0.000 0.887 172 D CB -0.588 40.236 40.800 0.041 0.000 0.915 172 D HN 0.382 nan 8.370 nan 0.000 0.497 173 L N 0.313 121.554 121.223 0.030 0.000 2.418 173 L HA 0.078 4.421 4.340 0.005 0.000 0.218 173 L C 1.211 178.080 176.870 -0.002 0.000 1.125 173 L CA -0.086 54.762 54.840 0.014 0.000 0.835 173 L CB 0.093 42.156 42.059 0.006 0.000 0.953 173 L HN 0.080 nan 8.230 nan 0.000 0.454 174 C N 0.135 119.432 119.300 -0.004 0.000 2.403 174 C HA 0.499 4.961 4.460 0.005 0.000 0.361 174 C C 0.612 175.580 174.990 -0.036 0.000 1.274 174 C CA -1.111 57.881 59.018 -0.043 0.000 2.433 174 C CB 0.821 28.518 27.740 -0.071 0.000 2.323 174 C HN 0.263 nan 8.230 nan 0.000 0.614 175 I N -0.293 120.222 120.570 -0.092 0.000 3.170 175 I HA 0.868 5.041 4.170 0.005 0.000 0.312 175 I C 0.061 176.054 176.117 -0.207 0.000 1.085 175 I CA -0.245 60.991 61.300 -0.107 0.000 0.999 175 I CB 2.039 39.982 38.000 -0.095 0.000 1.233 175 I HN 0.729 nan 8.210 nan 0.000 0.467 176 T N -1.850 112.550 114.554 -0.256 0.000 2.724 176 T HA 0.332 4.685 4.350 0.005 0.000 0.274 176 T C 0.978 175.432 174.700 -0.410 0.000 0.984 176 T CA 0.016 61.903 62.100 -0.356 0.000 1.024 176 T CB 1.042 69.663 68.868 -0.412 0.000 1.320 176 T HN 0.805 nan 8.240 nan 0.000 0.555 177 S N 1.000 116.422 115.700 -0.464 0.000 2.383 177 S HA -0.200 4.273 4.470 0.005 0.000 0.229 177 S C 1.754 176.195 174.600 -0.265 0.000 1.030 177 S CA 1.228 59.088 58.200 -0.566 0.000 1.002 177 S CB -1.081 61.955 63.200 -0.274 0.000 0.829 177 S HN 0.672 nan 8.310 nan 0.000 0.467 178 N N 2.236 120.773 118.700 -0.270 0.000 2.037 178 N HA -0.152 4.591 4.740 0.005 0.000 0.196 178 N C 1.717 177.121 175.510 -0.177 0.000 1.034 178 N CA 2.088 54.906 53.050 -0.386 0.000 0.861 178 N CB -0.590 37.235 38.487 -1.105 0.000 1.039 178 N HN 0.595 nan 8.380 nan 0.000 0.427 179 E N 0.525 120.605 120.200 -0.201 0.000 2.158 179 E HA 0.122 4.475 4.350 0.005 0.000 0.191 179 E C 1.929 178.637 176.600 0.181 0.000 0.982 179 E CA 0.788 57.258 56.400 0.118 0.000 0.823 179 E CB -0.314 29.421 29.700 0.059 0.000 0.766 179 E HN 0.365 nan 8.360 nan 0.000 0.468 180 A N 0.324 123.115 122.820 -0.047 0.000 1.986 180 A HA -0.192 4.130 4.320 0.005 0.000 0.220 180 A C 1.636 179.295 177.584 0.124 0.000 1.171 180 A CA 1.170 53.173 52.037 -0.057 0.000 0.640 180 A CB -0.784 17.848 19.000 -0.614 0.000 0.811 180 A HN 0.246 nan 8.150 nan 0.000 0.451 181 F N -2.449 117.574 119.950 0.121 0.000 2.604 181 F HA 0.008 4.538 4.527 0.005 0.000 0.298 181 F C 1.149 176.694 175.800 -0.425 0.000 1.131 181 F CA 0.905 58.838 58.000 -0.113 0.000 1.457 181 F CB -0.175 38.678 39.000 -0.245 0.000 1.095 181 F HN 0.336 nan 8.300 nan 0.000 0.574 182 Y N -1.238 119.311 120.300 0.416 0.000 2.588 182 Y HA 0.310 4.863 4.550 0.005 0.000 0.247 182 Y C 0.553 176.659 175.900 0.344 0.000 1.157 182 Y CA -0.896 57.413 58.100 0.349 0.000 1.215 182 Y CB -0.175 38.489 38.460 0.340 0.000 1.245 182 Y HN -0.286 nan 8.280 nan 0.000 0.534 183 L N 1.175 122.692 121.223 0.490 0.000 2.593 183 L HA -0.144 4.199 4.340 0.005 0.000 0.287 183 L C 0.898 178.069 176.870 0.501 0.000 1.243 183 L CA 0.606 55.688 54.840 0.404 0.000 0.890 183 L CB 0.563 42.784 42.059 0.270 0.000 1.134 183 L HN 0.242 nan 8.230 nan 0.000 0.502 184 D N 0.994 121.567 120.400 0.288 0.000 2.183 184 D HA -0.025 4.618 4.640 0.005 0.000 0.203 184 D C 0.143 176.603 176.300 0.267 0.000 0.969 184 D CA 1.256 55.415 54.000 0.265 0.000 0.842 184 D CB 0.414 41.309 40.800 0.158 0.000 0.957 184 D HN 0.545 nan 8.370 nan 0.000 0.484 185 E N -1.000 119.235 120.200 0.059 0.000 2.408 185 E HA 0.608 4.961 4.350 0.005 0.000 0.275 185 E C -1.313 174.883 176.600 -0.672 0.000 0.935 185 E CA -1.010 55.308 56.400 -0.137 0.000 0.775 185 E CB 2.105 31.760 29.700 -0.075 0.000 1.277 185 E HN -0.014 nan 8.360 nan 0.000 0.455 186 A N 2.722 125.019 122.820 -0.872 0.000 2.401 186 A HA 0.392 4.714 4.320 0.005 0.000 0.259 186 A C -2.139 175.119 177.584 -0.544 0.000 1.103 186 A CA -1.063 50.348 52.037 -1.043 0.000 0.789 186 A CB -0.247 18.459 19.000 -0.490 0.000 1.035 186 A HN 0.279 nan 8.150 nan 0.000 0.491 187 P HA 0.128 nan 4.420 nan 0.000 0.276 187 P C 0.065 177.220 177.300 -0.241 0.000 1.230 187 P CA -0.218 62.642 63.100 -0.399 0.000 0.776 187 P CB 1.196 32.571 31.700 -0.542 0.000 0.888 188 K N 3.078 123.392 120.400 -0.143 0.000 2.167 188 K HA 0.002 4.325 4.320 0.005 0.000 0.203 188 K C 0.461 177.032 176.600 -0.047 0.000 1.052 188 K CA 0.669 56.912 56.287 -0.073 0.000 0.956 188 K CB 0.287 32.758 32.500 -0.048 0.000 0.735 188 K HN 0.399 nan 8.250 nan 0.000 0.451 189 R N 0.254 120.726 120.500 -0.047 0.000 2.476 189 R HA 0.497 4.840 4.340 0.005 0.000 0.305 189 R C -1.488 174.854 176.300 0.069 0.000 0.965 189 R CA -0.577 55.544 56.100 0.035 0.000 0.867 189 R CB 2.166 32.477 30.300 0.019 0.000 1.176 189 R HN 0.099 nan 8.270 nan 0.000 0.447 190 A N 2.865 125.743 122.820 0.096 0.000 2.475 190 A HA 0.672 4.995 4.320 0.005 0.000 0.301 190 A C -1.753 175.757 177.584 -0.123 0.000 1.059 190 A CA -0.663 51.335 52.037 -0.065 0.000 0.710 190 A CB 1.752 20.558 19.000 -0.324 0.000 1.288 190 A HN 0.523 nan 8.150 nan 0.000 0.408 191 L N 1.535 122.516 121.223 -0.404 0.000 2.343 191 L HA 0.662 5.005 4.340 0.005 0.000 0.278 191 L C -1.168 175.566 176.870 -0.227 0.000 0.996 191 L CA -0.188 54.334 54.840 -0.530 0.000 0.831 191 L CB 1.154 42.513 42.059 -1.165 0.000 1.232 191 L HN 0.649 nan 8.230 nan 0.000 0.413 192 C N 4.930 124.179 119.300 -0.084 0.000 2.255 192 C HA 0.658 5.120 4.460 0.005 0.000 0.326 192 C C 0.053 175.026 174.990 -0.028 0.000 1.258 192 C CA -0.838 58.170 59.018 -0.018 0.000 1.676 192 C CB 0.626 28.398 27.740 0.054 0.000 2.314 192 C HN 0.574 nan 8.230 nan 0.000 0.509 193 V N 4.074 123.964 119.914 -0.041 0.000 2.370 193 V HA 0.913 5.036 4.120 0.005 0.000 0.283 193 V C 0.511 176.608 176.094 0.005 0.000 1.023 193 V CA 0.413 62.712 62.300 -0.000 0.000 0.857 193 V CB 0.824 32.637 31.823 -0.018 0.000 0.985 193 V HN 1.284 nan 8.190 nan 0.000 0.443 194 G N 3.435 112.278 108.800 0.071 0.000 2.528 194 G HA2 0.304 4.266 3.960 0.005 0.000 0.681 194 G HA3 0.304 4.266 3.960 0.005 0.000 0.681 194 G C 0.204 175.084 174.900 -0.033 0.000 1.340 194 G CA -0.338 44.807 45.100 0.075 0.000 0.855 194 G HN 1.090 nan 8.290 nan 0.000 0.649 195 G N -0.223 108.403 108.800 -0.290 0.000 3.126 195 G HA2 0.595 4.558 3.960 0.005 0.000 0.224 195 G HA3 0.595 4.558 3.960 0.005 0.000 0.224 195 G C 1.030 175.680 174.900 -0.416 0.000 1.142 195 G CA 1.173 45.877 45.100 -0.660 0.000 0.759 195 G HN 1.411 nan 8.290 nan 0.000 0.550 196 G N -0.241 108.416 108.800 -0.239 0.000 2.653 196 G HA2 0.286 4.249 3.960 0.005 0.000 0.265 196 G HA3 0.286 4.249 3.960 0.005 0.000 0.265 196 G C 0.844 175.687 174.900 -0.094 0.000 1.237 196 G CA 0.027 45.063 45.100 -0.106 0.000 0.946 196 G HN 0.340 nan 8.290 nan 0.000 0.522 197 Y N -1.070 119.191 120.300 -0.065 0.000 2.224 197 Y HA -0.028 4.524 4.550 0.004 0.000 0.289 197 Y C 2.306 178.190 175.900 -0.028 0.000 1.146 197 Y CA 1.262 59.313 58.100 -0.083 0.000 1.182 197 Y CB -0.386 38.044 38.460 -0.049 0.000 0.983 197 Y HN 0.232 nan 8.280 nan 0.000 0.524 198 I N 0.195 120.367 120.570 -0.664 0.000 2.252 198 I HA -0.272 3.901 4.170 0.005 0.000 0.245 198 I C 2.844 178.931 176.117 -0.049 0.000 1.102 198 I CA 1.628 62.726 61.300 -0.338 0.000 1.385 198 I CB -0.561 37.211 38.000 -0.381 0.000 1.064 198 I HN 0.413 nan 8.210 nan 0.000 0.414 199 S N 1.126 116.767 115.700 -0.098 0.000 2.356 199 S HA -0.165 4.308 4.470 0.005 0.000 0.223 199 S C 1.992 176.580 174.600 -0.019 0.000 1.032 199 S CA 1.415 59.593 58.200 -0.038 0.000 1.005 199 S CB -0.163 62.992 63.200 -0.074 0.000 0.867 199 S HN 0.208 nan 8.310 nan 0.000 0.449 200 I N 2.026 122.561 120.570 -0.060 0.000 2.226 200 I HA -0.070 4.103 4.170 0.005 0.000 0.245 200 I C 2.446 178.526 176.117 -0.061 0.000 1.100 200 I CA 1.299 62.561 61.300 -0.063 0.000 1.374 200 I CB -1.039 36.904 38.000 -0.095 0.000 1.057 200 I HN 0.386 nan 8.210 nan 0.000 0.413 201 E N -0.414 119.748 120.200 -0.064 0.000 2.077 201 E HA -0.211 4.142 4.350 0.005 0.000 0.193 201 E C 2.189 178.609 176.600 -0.299 0.000 0.989 201 E CA 1.251 57.569 56.400 -0.137 0.000 0.800 201 E CB -0.226 29.408 29.700 -0.111 0.000 0.746 201 E HN 0.354 nan 8.360 nan 0.000 0.452 202 F N 0.667 120.470 119.950 -0.244 0.000 2.259 202 F HA -0.071 4.459 4.527 0.005 0.000 0.298 202 F C 2.303 177.849 175.800 -0.424 0.000 1.088 202 F CA 0.907 58.626 58.000 -0.468 0.000 1.358 202 F CB -0.332 38.351 39.000 -0.529 0.000 1.040 202 F HN -0.005 nan 8.300 nan 0.000 0.505 203 A N 0.114 122.924 122.820 -0.016 0.000 1.908 203 A HA -0.125 4.198 4.320 0.005 0.000 0.218 203 A C 2.566 180.169 177.584 0.032 0.000 1.181 203 A CA 1.901 53.975 52.037 0.062 0.000 0.627 203 A CB -1.592 17.433 19.000 0.042 0.000 0.818 203 A HN 0.398 nan 8.150 nan 0.000 0.445 204 G N -0.341 108.438 108.800 -0.034 0.000 2.408 204 G HA2 -0.130 3.833 3.960 0.005 0.000 0.217 204 G HA3 -0.130 3.833 3.960 0.005 0.000 0.217 204 G C 1.526 176.429 174.900 0.006 0.000 1.150 204 G CA 1.028 46.117 45.100 -0.017 0.000 0.776 204 G HN 0.474 nan 8.290 nan 0.000 0.542 205 I N -0.126 120.392 120.570 -0.088 0.000 2.202 205 I HA -0.099 4.073 4.170 0.005 0.000 0.242 205 I C 2.384 178.648 176.117 0.244 0.000 1.091 205 I CA 0.813 62.115 61.300 0.003 0.000 1.368 205 I CB -0.197 37.625 38.000 -0.297 0.000 1.058 205 I HN 0.034 nan 8.210 nan 0.000 0.410 206 F N 0.706 120.778 119.950 0.203 0.000 2.171 206 F HA -0.202 4.328 4.527 0.004 0.000 0.300 206 F C 2.366 178.232 175.800 0.110 0.000 1.090 206 F CA 1.141 59.224 58.000 0.138 0.000 1.293 206 F CB -1.428 37.606 39.000 0.056 0.000 1.013 206 F HN 0.224 nan 8.300 nan 0.000 0.486 207 N N 0.353 119.206 118.700 0.255 0.000 2.205 207 N HA -0.171 4.572 4.740 0.005 0.000 0.186 207 N C 1.855 177.434 175.510 0.114 0.000 1.015 207 N CA 1.144 54.282 53.050 0.146 0.000 0.862 207 N CB 0.022 38.560 38.487 0.085 0.000 0.986 207 N HN 0.267 nan 8.380 nan 0.000 0.429 208 A N -0.503 122.395 122.820 0.129 0.000 1.935 208 A HA -0.012 4.310 4.320 0.005 0.000 0.214 208 A C 1.312 178.857 177.584 -0.064 0.000 1.178 208 A CA 0.595 52.639 52.037 0.011 0.000 0.640 208 A CB -0.489 18.482 19.000 -0.049 0.000 0.825 208 A HN 0.409 nan 8.150 nan 0.000 0.447 209 Y N 1.058 121.476 120.300 0.196 0.000 2.482 209 Y HA 0.090 4.643 4.550 0.005 0.000 0.270 209 Y C 1.189 177.164 175.900 0.126 0.000 1.152 209 Y CA 0.336 58.570 58.100 0.222 0.000 1.292 209 Y CB 0.054 38.778 38.460 0.439 0.000 1.070 209 Y HN 0.335 nan 8.280 nan 0.000 0.528 210 K N 1.204 121.712 120.400 0.180 0.000 2.397 210 K HA 0.318 4.641 4.320 0.005 0.000 0.265 210 K C 0.195 176.828 176.600 0.055 0.000 0.982 210 K CA -0.032 56.300 56.287 0.076 0.000 0.931 210 K CB 0.588 33.121 32.500 0.055 0.000 0.943 210 K HN 0.025 nan 8.250 nan 0.000 0.501 211 A N 2.327 125.161 122.820 0.024 0.000 2.445 211 A HA 0.073 4.396 4.320 0.005 0.000 0.242 211 A C 0.152 177.747 177.584 0.019 0.000 1.075 211 A CA -0.406 51.645 52.037 0.023 0.000 0.777 211 A CB 0.121 19.125 19.000 0.006 0.000 1.013 211 A HN 0.900 nan 8.150 nan 0.000 0.493 212 R N 1.220 121.732 120.500 0.020 0.000 2.526 212 R HA 0.160 4.502 4.340 0.005 0.000 0.319 212 R C 1.095 177.401 176.300 0.010 0.000 0.888 212 R CA 1.521 57.630 56.100 0.016 0.000 1.127 212 R CB -0.687 29.623 30.300 0.017 0.000 0.888 212 R HN 1.920 nan 8.270 nan 0.000 0.410 213 G N 2.393 111.199 108.800 0.009 0.000 2.141 213 G HA2 -0.222 3.741 3.960 0.005 0.000 0.231 213 G HA3 -0.222 3.741 3.960 0.005 0.000 0.231 213 G C 0.325 175.226 174.900 0.002 0.000 0.984 213 G CA -0.208 44.894 45.100 0.004 0.000 0.660 213 G HN 0.985 nan 8.290 nan 0.000 0.525 214 G N -1.119 107.685 108.800 0.006 0.000 2.563 214 G HA2 0.637 4.600 3.960 0.005 0.000 0.283 214 G HA3 0.637 4.600 3.960 0.005 0.000 0.283 214 G C -0.232 174.678 174.900 0.015 0.000 1.309 214 G CA 0.544 45.648 45.100 0.006 0.000 1.022 214 G HN 0.949 nan 8.290 nan 0.000 0.501 215 Q N -1.741 118.075 119.800 0.027 0.000 2.320 215 Q HA 0.501 4.844 4.340 0.005 0.000 0.272 215 Q C -1.573 174.478 176.000 0.084 0.000 1.023 215 Q CA -0.523 55.309 55.803 0.047 0.000 0.855 215 Q CB 2.230 30.991 28.738 0.039 0.000 1.367 215 Q HN 0.456 nan 8.270 nan 0.000 0.406 216 V N 3.574 123.540 119.914 0.087 0.000 2.495 216 V HA 0.606 4.729 4.120 0.005 0.000 0.298 216 V C -0.923 175.227 176.094 0.094 0.000 1.031 216 V CA -0.597 61.767 62.300 0.106 0.000 0.871 216 V CB 1.908 33.803 31.823 0.120 0.000 0.988 216 V HN 0.821 nan 8.190 nan 0.000 0.432 217 D N 3.175 123.635 120.400 0.100 0.000 2.340 217 D HA 0.650 5.293 4.640 0.005 0.000 0.240 217 D C -0.823 175.490 176.300 0.020 0.000 1.001 217 D CA -0.287 53.755 54.000 0.070 0.000 0.888 217 D CB 2.573 43.457 40.800 0.140 0.000 1.310 217 D HN 0.403 nan 8.370 nan 0.000 0.474 218 L N 1.277 122.505 121.223 0.009 0.000 2.377 218 L HA 0.679 5.022 4.340 0.005 0.000 0.270 218 L C -1.186 175.691 176.870 0.012 0.000 0.991 218 L CA -0.550 54.295 54.840 0.008 0.000 0.851 218 L CB 1.039 43.102 42.059 0.006 0.000 1.218 218 L HN 0.491 nan 8.230 nan 0.000 0.420 219 A N 4.170 127.008 122.820 0.031 0.000 2.292 219 A HA 0.594 4.917 4.320 0.005 0.000 0.319 219 A C -1.762 175.899 177.584 0.129 0.000 1.206 219 A CA -0.284 51.782 52.037 0.049 0.000 0.835 219 A CB 0.815 19.885 19.000 0.117 0.000 1.164 219 A HN 0.611 nan 8.150 nan 0.000 0.505 220 Y N 2.977 123.250 120.300 -0.045 0.000 2.354 220 Y HA 0.385 4.937 4.550 0.004 0.000 0.330 220 Y C 1.190 177.041 175.900 -0.081 0.000 1.011 220 Y CA -1.391 56.675 58.100 -0.057 0.000 1.099 220 Y CB 1.532 39.946 38.460 -0.076 0.000 1.179 220 Y HN 0.851 nan 8.280 nan 0.000 0.442 221 R N 2.465 122.656 120.500 -0.517 0.000 2.241 221 R HA 0.104 4.447 4.340 0.005 0.000 0.224 221 R C 0.623 176.447 176.300 -0.794 0.000 1.101 221 R CA 1.065 56.876 56.100 -0.482 0.000 0.995 221 R CB -0.183 29.963 30.300 -0.256 0.000 0.870 221 R HN 0.680 nan 8.270 nan 0.000 0.463 222 G N 0.328 108.126 108.800 -1.670 0.000 2.532 222 G HA2 0.135 4.098 3.960 0.005 0.000 0.291 222 G HA3 0.135 4.098 3.960 0.005 0.000 0.291 222 G C -0.539 173.730 174.900 -1.050 0.000 1.349 222 G CA -0.359 44.015 45.100 -1.211 0.000 1.038 222 G HN -0.002 nan 8.290 nan 0.000 0.518 223 D N -0.794 119.305 120.400 -0.503 0.000 2.084 223 D HA 0.001 4.644 4.640 0.005 0.000 0.196 223 D C 0.892 177.201 176.300 0.014 0.000 0.985 223 D CA 1.163 55.046 54.000 -0.195 0.000 0.826 223 D CB 0.065 40.920 40.800 0.092 0.000 0.978 223 D HN 0.197 nan 8.370 nan 0.000 0.456 224 M N 0.716 120.419 119.600 0.171 0.000 2.326 224 M HA 0.289 4.772 4.480 0.005 0.000 0.292 224 M C -0.892 175.480 176.300 0.120 0.000 1.081 224 M CA -0.835 54.554 55.300 0.149 0.000 0.919 224 M CB 2.347 34.996 32.600 0.082 0.000 1.634 224 M HN -0.051 nan 8.290 nan 0.000 0.451 225 I N 1.987 122.540 120.570 -0.029 0.000 3.045 225 I HA 0.082 4.255 4.170 0.005 0.000 0.288 225 I C -0.060 175.914 176.117 -0.239 0.000 1.238 225 I CA -0.315 60.786 61.300 -0.332 0.000 1.396 225 I CB 0.254 38.119 38.000 -0.225 0.000 1.355 225 I HN 0.917 nan 8.210 nan 0.000 0.601 226 L N 2.089 123.139 121.223 -0.290 0.000 3.550 226 L HA -0.176 4.167 4.340 0.005 0.000 0.523 226 L C 0.692 177.643 176.870 0.135 0.000 1.312 226 L CA 0.341 55.121 54.840 -0.100 0.000 0.864 226 L CB -1.181 40.712 42.059 -0.277 0.000 1.592 226 L HN 0.840 nan 8.230 nan 0.000 0.859 227 R N 0.809 121.345 120.500 0.059 0.000 2.640 227 R HA 0.257 4.600 4.340 0.005 0.000 0.270 227 R C 1.436 177.845 176.300 0.182 0.000 1.024 227 R CA 1.473 57.642 56.100 0.115 0.000 1.085 227 R CB 0.386 30.745 30.300 0.098 0.000 0.963 227 R HN 0.535 nan 8.270 nan 0.000 0.426 228 G N 2.802 111.661 108.800 0.098 0.000 2.234 228 G HA2 -0.272 3.691 3.960 0.005 0.000 0.235 228 G HA3 -0.272 3.691 3.960 0.005 0.000 0.235 228 G C -0.211 174.577 174.900 -0.186 0.000 0.997 228 G CA -0.019 45.051 45.100 -0.049 0.000 0.623 228 G HN 0.497 nan 8.290 nan 0.000 0.514 229 F N 1.608 121.542 119.950 -0.027 0.000 2.411 229 F HA 0.539 5.068 4.527 0.004 0.000 0.324 229 F C 0.782 176.523 175.800 -0.098 0.000 1.086 229 F CA -0.875 57.096 58.000 -0.049 0.000 1.028 229 F CB 0.564 39.538 39.000 -0.042 0.000 1.284 229 F HN 0.003 nan 8.300 nan 0.000 0.501 230 D N 0.635 121.049 120.400 0.024 0.000 2.531 230 D HA -0.072 4.570 4.640 0.005 0.000 0.239 230 D C 0.855 177.151 176.300 -0.007 0.000 1.144 230 D CA 0.394 54.312 54.000 -0.136 0.000 0.869 230 D CB 1.083 41.737 40.800 -0.242 0.000 1.160 230 D HN 0.509 nan 8.370 nan 0.000 0.484 231 S N 3.599 119.298 115.700 -0.002 0.000 2.370 231 S HA -0.155 4.317 4.470 0.005 0.000 0.226 231 S C 1.584 176.199 174.600 0.024 0.000 1.033 231 S CA 0.726 58.942 58.200 0.026 0.000 1.011 231 S CB 0.076 63.299 63.200 0.038 0.000 0.852 231 S HN 0.576 nan 8.310 nan 0.000 0.457 232 E N 1.100 121.316 120.200 0.027 0.000 2.072 232 E HA -0.012 4.341 4.350 0.005 0.000 0.191 232 E C 2.114 178.717 176.600 0.004 0.000 0.985 232 E CA 0.643 57.059 56.400 0.026 0.000 0.801 232 E CB -0.332 29.398 29.700 0.050 0.000 0.750 232 E HN 0.471 nan 8.360 nan 0.000 0.452 233 L N 0.277 121.499 121.223 -0.002 0.000 2.141 233 L HA -0.130 4.213 4.340 0.005 0.000 0.209 233 L C 2.617 179.462 176.870 -0.043 0.000 1.094 233 L CA 0.912 55.736 54.840 -0.028 0.000 0.763 233 L CB -0.314 41.736 42.059 -0.015 0.000 0.908 233 L HN 0.034 nan 8.230 nan 0.000 0.437 234 R N 0.355 120.841 120.500 -0.023 0.000 2.073 234 R HA -0.215 4.128 4.340 0.005 0.000 0.234 234 R C 2.309 178.588 176.300 -0.035 0.000 1.134 234 R CA 1.602 57.679 56.100 -0.038 0.000 0.952 234 R CB -0.296 30.000 30.300 -0.006 0.000 0.850 234 R HN 0.086 nan 8.270 nan 0.000 0.433 235 K N 0.973 121.365 120.400 -0.014 0.000 2.020 235 K HA -0.265 4.058 4.320 0.005 0.000 0.212 235 K C 2.171 178.757 176.600 -0.022 0.000 1.050 235 K CA 1.897 58.178 56.287 -0.010 0.000 0.929 235 K CB -0.248 32.253 32.500 0.001 0.000 0.714 235 K HN -0.048 nan 8.250 nan 0.000 0.443 236 Q N 0.118 119.901 119.800 -0.028 0.000 2.124 236 Q HA -0.084 4.259 4.340 0.005 0.000 0.202 236 Q C 1.958 177.929 176.000 -0.048 0.000 0.977 236 Q CA 1.639 57.421 55.803 -0.036 0.000 0.850 236 Q CB -0.494 28.217 28.738 -0.045 0.000 0.901 236 Q HN 0.407 nan 8.270 nan 0.000 0.429 237 L N -0.179 121.003 121.223 -0.068 0.000 2.046 237 L HA -0.121 4.222 4.340 0.005 0.000 0.208 237 L C 1.942 178.771 176.870 -0.068 0.000 1.077 237 L CA 2.416 57.206 54.840 -0.083 0.000 0.747 237 L CB -1.145 40.843 42.059 -0.119 0.000 0.896 237 L HN 0.220 nan 8.230 nan 0.000 0.432 238 T N -0.353 114.165 114.554 -0.060 0.000 2.720 238 T HA -0.155 4.198 4.350 0.005 0.000 0.268 238 T C 1.730 176.400 174.700 -0.050 0.000 1.037 238 T CA 1.577 63.647 62.100 -0.051 0.000 1.144 238 T CB -0.236 68.612 68.868 -0.033 0.000 0.864 238 T HN 0.361 nan 8.240 nan 0.000 0.444 239 E N 1.418 121.592 120.200 -0.043 0.000 2.106 239 E HA -0.074 4.279 4.350 0.005 0.000 0.192 239 E C 2.405 178.960 176.600 -0.075 0.000 0.984 239 E CA 0.970 57.341 56.400 -0.048 0.000 0.806 239 E CB -0.307 29.379 29.700 -0.024 0.000 0.750 239 E HN 0.621 nan 8.360 nan 0.000 0.458 240 Q N 0.096 119.871 119.800 -0.042 0.000 2.167 240 Q HA -0.028 4.315 4.340 0.005 0.000 0.202 240 Q C 2.411 178.339 176.000 -0.120 0.000 0.970 240 Q CA 0.666 56.453 55.803 -0.027 0.000 0.855 240 Q CB -0.042 28.752 28.738 0.093 0.000 0.911 240 Q HN 0.265 nan 8.270 nan 0.000 0.438 241 L N -0.001 121.168 121.223 -0.089 0.000 2.056 241 L HA -0.158 4.185 4.340 0.005 0.000 0.207 241 L C 2.468 179.266 176.870 -0.121 0.000 1.078 241 L CA 1.095 55.882 54.840 -0.088 0.000 0.749 241 L CB -0.306 41.715 42.059 -0.064 0.000 0.901 241 L HN 0.127 nan 8.230 nan 0.000 0.433 242 R N 0.072 120.499 120.500 -0.123 0.000 2.081 242 R HA -0.115 4.227 4.340 0.005 0.000 0.235 242 R C 2.359 178.539 176.300 -0.199 0.000 1.131 242 R CA 1.336 57.362 56.100 -0.124 0.000 0.960 242 R CB -0.470 29.774 30.300 -0.093 0.000 0.856 242 R HN 0.333 nan 8.270 nan 0.000 0.436 243 A N 0.807 123.429 122.820 -0.330 0.000 2.121 243 A HA -0.128 4.195 4.320 0.005 0.000 0.218 243 A C 1.600 178.811 177.584 -0.622 0.000 1.154 243 A CA 1.251 52.951 52.037 -0.561 0.000 0.679 243 A CB -0.246 18.180 19.000 -0.957 0.000 0.795 243 A HN 0.203 nan 8.150 nan 0.000 0.458 244 N N -1.339 117.104 118.700 -0.429 0.000 2.230 244 N HA 0.234 4.977 4.740 0.005 0.000 0.202 244 N C 0.843 176.285 175.510 -0.113 0.000 1.119 244 N CA 0.965 53.875 53.050 -0.234 0.000 0.851 244 N CB 0.410 38.830 38.487 -0.112 0.000 0.990 244 N HN 0.486 nan 8.380 nan 0.000 0.497 245 G N -0.014 108.715 108.800 -0.117 0.000 2.184 245 G HA2 -0.192 3.771 3.960 0.005 0.000 0.206 245 G HA3 -0.192 3.771 3.960 0.005 0.000 0.206 245 G C -0.124 174.755 174.900 -0.035 0.000 0.995 245 G CA -0.239 44.825 45.100 -0.060 0.000 0.651 245 G HN 0.238 nan 8.290 nan 0.000 0.511 246 I N 1.615 122.159 120.570 -0.044 0.000 2.342 246 I HA 0.227 4.399 4.170 0.005 0.000 0.291 246 I C 0.546 176.649 176.117 -0.023 0.000 1.010 246 I CA -0.525 60.764 61.300 -0.018 0.000 1.308 246 I CB 1.401 39.392 38.000 -0.015 0.000 1.400 246 I HN 0.226 nan 8.210 nan 0.000 0.488 247 N N 6.206 124.903 118.700 -0.005 0.000 2.415 247 N HA 0.234 4.977 4.740 0.005 0.000 0.246 247 N C -1.042 174.461 175.510 -0.012 0.000 1.078 247 N CA -0.464 52.580 53.050 -0.011 0.000 0.942 247 N CB 0.797 39.284 38.487 -0.000 0.000 1.140 247 N HN 0.301 nan 8.380 nan 0.000 0.501 248 V N 4.940 124.841 119.914 -0.021 0.000 2.385 248 V HA 0.235 4.358 4.120 0.005 0.000 0.269 248 V C 0.269 176.351 176.094 -0.020 0.000 1.043 248 V CA -0.379 61.912 62.300 -0.016 0.000 0.906 248 V CB 0.627 32.440 31.823 -0.017 0.000 0.995 248 V HN 0.634 nan 8.190 nan 0.000 0.467 249 R N 3.146 123.628 120.500 -0.030 0.000 2.423 249 R HA 0.359 4.702 4.340 0.005 0.000 0.293 249 R C 0.462 176.741 176.300 -0.036 0.000 1.196 249 R CA -0.392 55.669 56.100 -0.064 0.000 1.262 249 R CB 0.782 30.985 30.300 -0.162 0.000 1.116 249 R HN 0.817 nan 8.270 nan 0.000 0.566 250 T N -1.423 113.128 114.554 -0.005 0.000 2.813 250 T HA 0.024 4.377 4.350 0.005 0.000 0.297 250 T C 0.676 175.340 174.700 -0.061 0.000 1.036 250 T CA -0.461 61.611 62.100 -0.046 0.000 1.044 250 T CB 0.459 69.312 68.868 -0.025 0.000 0.993 250 T HN 0.735 nan 8.240 nan 0.000 0.535 251 H N -0.872 118.116 119.070 -0.137 0.000 2.690 251 H HA -0.107 4.452 4.556 0.004 0.000 0.309 251 H C -0.206 175.062 175.328 -0.100 0.000 1.138 251 H CA 1.038 57.006 56.048 -0.132 0.000 1.142 251 H CB -1.279 28.429 29.762 -0.091 0.000 1.410 251 H HN 0.652 nan 8.280 nan 0.000 0.409 252 E N 0.793 120.966 120.200 -0.044 0.000 2.238 252 E HA 0.519 4.871 4.350 0.005 0.000 0.267 252 E C -0.191 176.473 176.600 0.108 0.000 0.887 252 E CA -0.793 55.591 56.400 -0.028 0.000 0.769 252 E CB 2.352 31.907 29.700 -0.242 0.000 1.187 252 E HN 0.266 nan 8.360 nan 0.000 0.416 253 N N 2.041 120.930 118.700 0.314 0.000 2.600 253 N HA 0.222 4.965 4.740 0.005 0.000 0.272 253 N C -2.957 172.701 175.510 0.247 0.000 1.095 253 N CA -1.316 51.882 53.050 0.246 0.000 0.993 253 N CB 2.084 40.627 38.487 0.093 0.000 1.603 253 N HN 0.051 nan 8.380 nan 0.000 0.526 254 P HA 0.120 nan 4.420 nan 0.000 0.267 254 P C -0.346 176.884 177.300 -0.116 0.000 1.205 254 P CA -0.010 62.925 63.100 -0.275 0.000 0.765 254 P CB 1.284 32.782 31.700 -0.337 0.000 0.828 255 A N 4.152 126.899 122.820 -0.122 0.000 1.942 255 A HA 0.112 4.435 4.320 0.005 0.000 0.209 255 A C 0.928 178.479 177.584 -0.056 0.000 1.214 255 A CA 1.078 53.085 52.037 -0.049 0.000 0.686 255 A CB -0.012 18.981 19.000 -0.013 0.000 0.871 255 A HN 0.572 nan 8.150 nan 0.000 0.460 256 K N -0.505 119.843 120.400 -0.087 0.000 2.527 256 K HA 0.586 4.909 4.320 0.005 0.000 0.260 256 K C -2.199 174.353 176.600 -0.080 0.000 0.937 256 K CA -0.458 55.796 56.287 -0.055 0.000 0.826 256 K CB 2.366 34.858 32.500 -0.014 0.000 1.359 256 K HN 0.006 nan 8.250 nan 0.000 0.434 257 V N 2.111 121.997 119.914 -0.046 0.000 2.638 257 V HA 0.510 4.633 4.120 0.005 0.000 0.306 257 V C -0.545 175.556 176.094 0.010 0.000 1.052 257 V CA -0.659 61.618 62.300 -0.038 0.000 0.885 257 V CB 1.762 33.552 31.823 -0.056 0.000 0.999 257 V HN 1.025 nan 8.190 nan 0.000 0.424 258 T N 0.566 115.148 114.554 0.047 0.000 2.901 258 T HA 0.629 4.982 4.350 0.005 0.000 0.293 258 T C -0.817 173.916 174.700 0.054 0.000 1.084 258 T CA -0.957 61.173 62.100 0.050 0.000 1.008 258 T CB 2.332 71.235 68.868 0.058 0.000 1.170 258 T HN 0.604 nan 8.240 nan 0.000 0.509 259 K N 1.596 122.016 120.400 0.034 0.000 2.263 259 K HA 0.310 4.633 4.320 0.005 0.000 0.272 259 K C -0.359 176.255 176.600 0.022 0.000 1.033 259 K CA -0.643 55.661 56.287 0.028 0.000 0.884 259 K CB 0.379 32.889 32.500 0.017 0.000 1.107 259 K HN 0.496 nan 8.250 nan 0.000 0.460 260 N N 2.049 120.766 118.700 0.030 0.000 2.371 260 N HA -0.017 4.726 4.740 0.005 0.000 0.243 260 N C 0.952 176.463 175.510 0.002 0.000 1.287 260 N CA 0.335 53.393 53.050 0.013 0.000 0.911 260 N CB 0.895 39.395 38.487 0.021 0.000 1.142 260 N HN 0.727 nan 8.380 nan 0.000 0.451 261 A N 0.528 123.344 122.820 -0.008 0.000 1.972 261 A HA -0.169 4.154 4.320 0.005 0.000 0.219 261 A C 1.217 178.798 177.584 -0.005 0.000 1.169 261 A CA 1.703 53.736 52.037 -0.008 0.000 0.635 261 A CB -0.331 18.661 19.000 -0.013 0.000 0.810 261 A HN 0.786 nan 8.150 nan 0.000 0.446 262 D N -2.039 118.359 120.400 -0.004 0.000 2.328 262 D HA 0.245 4.888 4.640 0.005 0.000 0.226 262 D C 1.136 177.434 176.300 -0.002 0.000 1.066 262 D CA 0.925 54.922 54.000 -0.004 0.000 0.861 262 D CB -0.466 40.330 40.800 -0.007 0.000 0.912 262 D HN 0.743 nan 8.370 nan 0.000 0.521 263 G N 0.582 109.383 108.800 0.001 0.000 2.176 263 G HA2 -0.281 3.682 3.960 0.005 0.000 0.253 263 G HA3 -0.281 3.682 3.960 0.005 0.000 0.253 263 G C 0.517 175.419 174.900 0.004 0.000 0.979 263 G CA 0.536 45.637 45.100 0.003 0.000 0.641 263 G HN 0.753 nan 8.290 nan 0.000 0.530 264 T N -1.094 113.464 114.554 0.007 0.000 2.882 264 T HA 0.701 5.054 4.350 0.005 0.000 0.287 264 T C 0.327 175.048 174.700 0.035 0.000 1.014 264 T CA -0.455 61.652 62.100 0.012 0.000 1.049 264 T CB 1.854 70.724 68.868 0.003 0.000 1.001 264 T HN 0.319 nan 8.240 nan 0.000 0.525 265 R N 0.972 121.500 120.500 0.047 0.000 2.390 265 R HA 0.417 4.760 4.340 0.005 0.000 0.291 265 R C -0.460 175.891 176.300 0.086 0.000 1.070 265 R CA -0.435 55.703 56.100 0.063 0.000 1.014 265 R CB 0.063 30.393 30.300 0.050 0.000 1.007 265 R HN 0.845 nan 8.270 nan 0.000 0.466 266 H N 1.506 120.581 119.070 0.008 0.000 2.504 266 H HA 0.496 5.055 4.556 0.005 0.000 0.322 266 H C -1.103 174.215 175.328 -0.017 0.000 1.055 266 H CA -0.613 55.432 56.048 -0.005 0.000 1.231 266 H CB 0.798 30.547 29.762 -0.021 0.000 1.417 266 H HN 0.246 nan 8.280 nan 0.000 0.472 267 V N 6.333 125.924 119.914 -0.538 0.000 2.513 267 V HA 0.314 4.437 4.120 0.005 0.000 0.299 267 V C -0.539 175.221 176.094 -0.557 0.000 1.035 267 V CA -0.843 61.183 62.300 -0.456 0.000 0.889 267 V CB 1.732 33.304 31.823 -0.418 0.000 0.988 267 V HN 0.613 nan 8.190 nan 0.000 0.440 268 V N 5.462 125.150 119.914 -0.378 0.000 2.349 268 V HA 0.446 4.569 4.120 0.005 0.000 0.284 268 V C -0.266 175.697 176.094 -0.220 0.000 1.014 268 V CA -0.492 61.712 62.300 -0.160 0.000 0.826 268 V CB 0.935 32.766 31.823 0.013 0.000 1.009 268 V HN 0.636 nan 8.190 nan 0.000 0.431 269 F N 1.808 121.762 119.950 0.006 0.000 2.435 269 F HA 0.237 4.767 4.527 0.006 0.000 0.316 269 F C 1.856 177.664 175.800 0.013 0.000 1.220 269 F CA -0.096 57.909 58.000 0.009 0.000 1.241 269 F CB 0.599 39.607 39.000 0.013 0.000 1.234 269 F HN 0.522 nan 8.300 nan 0.000 0.569 270 E N -0.053 120.269 120.200 0.204 0.000 2.150 270 E HA -0.149 4.203 4.350 0.005 0.000 0.193 270 E C 2.137 178.804 176.600 0.111 0.000 0.985 270 E CA 1.458 57.926 56.400 0.114 0.000 0.814 270 E CB -0.257 29.497 29.700 0.090 0.000 0.752 270 E HN 0.667 nan 8.360 nan 0.000 0.466 271 S N -0.274 115.513 115.700 0.145 0.000 2.419 271 S HA -0.061 4.412 4.470 0.005 0.000 0.233 271 S C 1.782 176.432 174.600 0.083 0.000 1.016 271 S CA 1.057 59.311 58.200 0.090 0.000 0.974 271 S CB -0.020 63.219 63.200 0.065 0.000 0.786 271 S HN 0.434 nan 8.310 nan 0.000 0.492 272 G N 0.575 109.446 108.800 0.118 0.000 2.253 272 G HA2 0.019 3.982 3.960 0.005 0.000 0.209 272 G HA3 0.019 3.982 3.960 0.005 0.000 0.209 272 G C 0.282 175.255 174.900 0.123 0.000 0.997 272 G CA -0.063 45.094 45.100 0.096 0.000 0.640 272 G HN 1.227 nan 8.290 nan 0.000 0.496 273 A N 0.143 123.060 122.820 0.161 0.000 2.448 273 A HA 0.629 4.951 4.320 0.005 0.000 0.239 273 A C 0.339 178.094 177.584 0.284 0.000 1.080 273 A CA 0.910 53.058 52.037 0.186 0.000 0.779 273 A CB 0.251 19.324 19.000 0.121 0.000 1.026 273 A HN 0.566 nan 8.150 nan 0.000 0.499 274 E N -0.950 119.381 120.200 0.219 0.000 2.366 274 E HA 0.650 5.003 4.350 0.005 0.000 0.278 274 E C -0.888 175.745 176.600 0.056 0.000 0.923 274 E CA -0.584 55.887 56.400 0.118 0.000 0.761 274 E CB 2.369 32.179 29.700 0.183 0.000 1.231 274 E HN 1.092 nan 8.360 nan 0.000 0.443 275 A N 1.814 124.539 122.820 -0.158 0.000 2.586 275 A HA 0.545 4.868 4.320 0.005 0.000 0.291 275 A C -1.922 175.395 177.584 -0.445 0.000 1.062 275 A CA -0.877 51.019 52.037 -0.234 0.000 0.666 275 A CB 1.560 20.447 19.000 -0.189 0.000 1.281 275 A HN 0.499 nan 8.150 nan 0.000 0.421 276 D N -0.002 120.096 120.400 -0.502 0.000 2.248 276 D HA 0.725 5.368 4.640 0.005 0.000 0.246 276 D C -1.396 174.530 176.300 -0.624 0.000 1.027 276 D CA 0.572 54.357 54.000 -0.359 0.000 0.853 276 D CB 1.218 41.942 40.800 -0.126 0.000 1.243 276 D HN 0.372 nan 8.370 nan 0.000 0.462 277 Y N -0.237 120.035 120.300 -0.046 0.000 2.588 277 Y HA 0.233 4.785 4.550 0.004 0.000 0.343 277 Y C 1.032 176.883 175.900 -0.083 0.000 1.065 277 Y CA -0.869 57.192 58.100 -0.065 0.000 1.038 277 Y CB 1.708 40.125 38.460 -0.072 0.000 1.297 277 Y HN 0.173 nan 8.280 nan 0.000 0.467 278 D N 0.264 120.695 120.400 0.052 0.000 2.249 278 D HA 0.064 4.707 4.640 0.005 0.000 0.205 278 D C -0.362 175.890 176.300 -0.080 0.000 0.962 278 D CA 1.304 55.280 54.000 -0.039 0.000 0.860 278 D CB 0.813 41.555 40.800 -0.096 0.000 0.955 278 D HN 0.081 nan 8.370 nan 0.000 0.505 279 V N 1.111 120.955 119.914 -0.116 0.000 2.760 279 V HA 0.272 4.395 4.120 0.005 0.000 0.309 279 V C -0.519 175.464 176.094 -0.185 0.000 1.077 279 V CA -0.745 61.440 62.300 -0.193 0.000 0.910 279 V CB 3.047 34.634 31.823 -0.393 0.000 1.008 279 V HN -0.257 nan 8.190 nan 0.000 0.424 280 V N 5.361 125.175 119.914 -0.167 0.000 2.380 280 V HA 0.476 4.599 4.120 0.005 0.000 0.286 280 V C -0.226 175.766 176.094 -0.171 0.000 1.015 280 V CA -0.299 61.880 62.300 -0.200 0.000 0.834 280 V CB 1.539 33.259 31.823 -0.172 0.000 1.009 280 V HN 0.886 nan 8.190 nan 0.000 0.428 281 M N 6.324 125.824 119.600 -0.167 0.000 2.149 281 M HA 0.599 5.082 4.480 0.005 0.000 0.342 281 M C -1.505 174.695 176.300 -0.167 0.000 1.068 281 M CA -0.554 54.648 55.300 -0.163 0.000 0.991 281 M CB 1.155 33.681 32.600 -0.124 0.000 1.596 281 M HN 0.526 nan 8.290 nan 0.000 0.439 282 L N 5.339 126.439 121.223 -0.206 0.000 2.264 282 L HA 0.634 4.977 4.340 0.005 0.000 0.289 282 L C 0.045 176.783 176.870 -0.221 0.000 1.044 282 L CA -0.481 54.242 54.840 -0.195 0.000 0.807 282 L CB 1.349 43.272 42.059 -0.227 0.000 1.192 282 L HN 0.872 nan 8.230 nan 0.000 0.425 283 A N 4.624 127.346 122.820 -0.162 0.000 3.355 283 A HA 0.424 4.747 4.320 0.005 0.000 0.290 283 A C 0.604 178.122 177.584 -0.110 0.000 0.973 283 A CA -0.398 51.541 52.037 -0.163 0.000 0.933 283 A CB -0.115 18.788 19.000 -0.161 0.000 1.138 283 A HN 0.857 nan 8.150 nan 0.000 0.490 284 I N -3.124 117.395 120.570 -0.086 0.000 3.860 284 I HA 0.599 4.772 4.170 0.005 0.000 0.319 284 I C 0.710 176.820 176.117 -0.011 0.000 1.279 284 I CA 0.230 61.514 61.300 -0.025 0.000 1.220 284 I CB 0.533 38.531 38.000 -0.003 0.000 1.027 284 I HN 0.414 nan 8.210 nan 0.000 0.428 285 G N 1.194 109.972 108.800 -0.037 0.000 2.316 285 G HA2 0.445 4.407 3.960 0.005 0.000 0.296 285 G HA3 0.445 4.407 3.960 0.005 0.000 0.296 285 G C -1.635 173.263 174.900 -0.004 0.000 1.399 285 G CA -1.059 44.040 45.100 -0.001 0.000 0.833 285 G HN 0.113 nan 8.290 nan 0.000 0.565 286 R N -0.053 120.470 120.500 0.038 0.000 2.510 286 R HA 0.532 4.875 4.340 0.005 0.000 0.294 286 R C -0.363 176.001 176.300 0.108 0.000 1.056 286 R CA -0.715 55.424 56.100 0.064 0.000 0.918 286 R CB 2.162 32.497 30.300 0.059 0.000 1.187 286 R HN 0.725 nan 8.270 nan 0.000 0.437 287 V N 1.131 121.134 119.914 0.149 0.000 2.481 287 V HA 0.457 4.580 4.120 0.005 0.000 0.286 287 V C -2.295 173.896 176.094 0.162 0.000 1.042 287 V CA -2.971 59.417 62.300 0.148 0.000 0.928 287 V CB 1.117 33.033 31.823 0.156 0.000 0.986 287 V HN 0.545 nan 8.190 nan 0.000 0.462 288 P HA 0.013 nan 4.420 nan 0.000 0.257 288 P C -0.222 177.144 177.300 0.110 0.000 1.162 288 P CA 0.417 63.580 63.100 0.105 0.000 0.762 288 P CB 0.130 31.873 31.700 0.073 0.000 0.753 289 R N 3.116 123.688 120.500 0.120 0.000 3.268 289 R HA 0.129 4.472 4.340 0.005 0.000 0.217 289 R C 0.568 176.896 176.300 0.048 0.000 1.568 289 R CA 0.194 56.350 56.100 0.094 0.000 1.322 289 R CB -0.447 29.925 30.300 0.120 0.000 1.280 289 R HN 0.499 nan 8.270 nan 0.000 0.667 290 S N 0.309 116.031 115.700 0.037 0.000 2.733 290 S HA 0.008 4.481 4.470 0.005 0.000 0.247 290 S C 1.000 175.606 174.600 0.009 0.000 1.043 290 S CA -0.529 57.683 58.200 0.021 0.000 1.066 290 S CB 0.567 63.781 63.200 0.023 0.000 1.045 290 S HN 0.384 nan 8.310 nan 0.000 0.586 291 Q N 2.583 122.386 119.800 0.005 0.000 2.234 291 Q HA -0.017 4.326 4.340 0.005 0.000 0.206 291 Q C 1.860 177.850 176.000 -0.018 0.000 0.980 291 Q CA 1.954 57.754 55.803 -0.005 0.000 0.869 291 Q CB -0.704 28.030 28.738 -0.006 0.000 0.912 291 Q HN 0.833 nan 8.270 nan 0.000 0.436 292 T N -3.425 111.117 114.554 -0.021 0.000 3.176 292 T HA 0.285 4.638 4.350 0.005 0.000 0.263 292 T C 1.033 175.730 174.700 -0.005 0.000 1.021 292 T CA -0.204 61.881 62.100 -0.025 0.000 0.905 292 T CB -0.086 68.756 68.868 -0.044 0.000 1.057 292 T HN 0.116 nan 8.240 nan 0.000 0.558 293 L N 0.327 121.550 121.223 0.000 0.000 2.509 293 L HA 0.247 4.590 4.340 0.005 0.000 0.222 293 L C 0.931 177.800 176.870 -0.002 0.000 1.123 293 L CA 0.056 54.898 54.840 0.004 0.000 0.856 293 L CB -0.588 41.474 42.059 0.005 0.000 0.985 293 L HN 0.395 nan 8.230 nan 0.000 0.456 294 Q N -0.299 119.497 119.800 -0.007 0.000 2.463 294 Q HA -0.223 4.120 4.340 0.005 0.000 0.299 294 Q C 1.066 177.062 176.000 -0.007 0.000 1.353 294 Q CA 0.138 55.936 55.803 -0.009 0.000 0.828 294 Q CB -1.972 26.760 28.738 -0.010 0.000 1.157 294 Q HN 0.531 nan 8.270 nan 0.000 0.436 295 L N 0.604 121.824 121.223 -0.006 0.000 2.187 295 L HA -0.214 4.129 4.340 0.005 0.000 0.213 295 L C 2.686 179.551 176.870 -0.008 0.000 1.100 295 L CA 1.779 56.615 54.840 -0.007 0.000 0.765 295 L CB -0.526 41.530 42.059 -0.005 0.000 0.904 295 L HN 0.468 nan 8.230 nan 0.000 0.437 296 E N 0.651 120.847 120.200 -0.007 0.000 2.204 296 E HA -0.235 4.118 4.350 0.005 0.000 0.195 296 E C 1.482 178.078 176.600 -0.006 0.000 0.990 296 E CA 1.033 57.429 56.400 -0.006 0.000 0.821 296 E CB -0.311 29.385 29.700 -0.005 0.000 0.750 296 E HN 0.432 nan 8.360 nan 0.000 0.477 297 K N 0.409 120.805 120.400 -0.006 0.000 2.442 297 K HA 0.044 4.367 4.320 0.005 0.000 0.198 297 K C 1.423 178.019 176.600 -0.006 0.000 1.042 297 K CA 1.017 57.301 56.287 -0.005 0.000 0.958 297 K CB 0.182 32.679 32.500 -0.004 0.000 0.766 297 K HN 0.269 nan 8.250 nan 0.000 0.474 298 A N -0.352 122.461 122.820 -0.011 0.000 2.508 298 A HA 0.376 4.698 4.320 0.005 0.000 0.250 298 A C 1.050 178.624 177.584 -0.017 0.000 1.208 298 A CA 0.495 52.521 52.037 -0.018 0.000 0.960 298 A CB 0.464 19.446 19.000 -0.031 0.000 1.099 298 A HN 0.233 nan 8.150 nan 0.000 0.542 299 G N -0.232 108.561 108.800 -0.012 0.000 2.176 299 G HA2 -0.180 3.783 3.960 0.005 0.000 0.252 299 G HA3 -0.180 3.783 3.960 0.005 0.000 0.252 299 G C 0.137 175.029 174.900 -0.014 0.000 1.024 299 G CA 0.231 45.325 45.100 -0.010 0.000 0.755 299 G HN 0.872 nan 8.290 nan 0.000 0.507 300 V N 0.419 120.324 119.914 -0.015 0.000 2.555 300 V HA 0.248 4.371 4.120 0.005 0.000 0.286 300 V C 0.966 177.053 176.094 -0.013 0.000 1.044 300 V CA -0.158 62.132 62.300 -0.018 0.000 1.026 300 V CB 1.409 33.221 31.823 -0.018 0.000 0.981 300 V HN 0.446 nan 8.190 nan 0.000 0.480 301 E N 2.798 122.989 120.200 -0.014 0.000 2.338 301 E HA 0.478 4.830 4.350 0.005 0.000 0.272 301 E C -0.539 176.058 176.600 -0.006 0.000 1.029 301 E CA -0.239 56.155 56.400 -0.009 0.000 0.872 301 E CB 1.649 31.343 29.700 -0.010 0.000 1.015 301 E HN 0.645 nan 8.360 nan 0.000 0.417 302 V N -0.706 119.207 119.914 -0.001 0.000 3.102 302 V HA 0.849 4.972 4.120 0.005 0.000 0.312 302 V C -0.258 175.840 176.094 0.006 0.000 1.135 302 V CA -1.085 61.217 62.300 0.003 0.000 1.022 302 V CB 1.511 33.338 31.823 0.007 0.000 1.056 302 V HN 0.729 nan 8.190 nan 0.000 0.436 303 A N 1.370 124.196 122.820 0.010 0.000 2.246 303 A HA 0.583 4.905 4.320 0.005 0.000 0.291 303 A C 1.186 178.779 177.584 0.016 0.000 1.103 303 A CA -0.272 51.772 52.037 0.012 0.000 0.844 303 A CB 0.547 19.555 19.000 0.013 0.000 1.136 303 A HN 0.977 nan 8.150 nan 0.000 0.500 304 K N 0.603 121.014 120.400 0.017 0.000 2.103 304 K HA -0.178 4.145 4.320 0.005 0.000 0.207 304 K C 1.139 177.755 176.600 0.027 0.000 1.048 304 K CA 2.077 58.376 56.287 0.020 0.000 0.930 304 K CB -0.325 32.187 32.500 0.020 0.000 0.716 304 K HN 0.849 nan 8.250 nan 0.000 0.444 305 N N -0.480 118.238 118.700 0.031 0.000 2.461 305 N HA -0.030 4.713 4.740 0.005 0.000 0.188 305 N C 1.046 176.583 175.510 0.045 0.000 1.134 305 N CA 1.188 54.263 53.050 0.041 0.000 0.878 305 N CB -0.031 38.483 38.487 0.046 0.000 0.972 305 N HN 0.293 nan 8.380 nan 0.000 0.456 306 G N -1.269 107.552 108.800 0.035 0.000 2.176 306 G HA2 -0.175 3.787 3.960 0.005 0.000 0.232 306 G HA3 -0.175 3.787 3.960 0.005 0.000 0.232 306 G C 0.167 175.087 174.900 0.034 0.000 0.986 306 G CA 0.074 45.195 45.100 0.035 0.000 0.643 306 G HN 0.794 nan 8.290 nan 0.000 0.522 307 A N 0.490 123.330 122.820 0.032 0.000 2.454 307 A HA 0.629 4.952 4.320 0.005 0.000 0.260 307 A C 0.669 178.263 177.584 0.016 0.000 1.106 307 A CA 0.014 52.067 52.037 0.028 0.000 0.780 307 A CB 0.095 19.109 19.000 0.024 0.000 1.044 307 A HN 0.782 nan 8.150 nan 0.000 0.498 308 I N 3.288 123.867 120.570 0.014 0.000 2.436 308 I HA 0.041 4.214 4.170 0.005 0.000 0.289 308 I C 0.458 176.573 176.117 -0.002 0.000 1.083 308 I CA 0.029 61.331 61.300 0.004 0.000 1.372 308 I CB 0.528 38.530 38.000 0.003 0.000 1.408 308 I HN 0.612 nan 8.210 nan 0.000 0.516 309 K N 6.381 126.776 120.400 -0.007 0.000 2.447 309 K HA 0.280 4.602 4.320 0.005 0.000 0.281 309 K C -0.323 176.266 176.600 -0.019 0.000 1.031 309 K CA -0.085 56.195 56.287 -0.012 0.000 1.019 309 K CB 0.743 33.237 32.500 -0.011 0.000 0.918 309 K HN 0.530 nan 8.250 nan 0.000 0.476 310 V N -0.948 118.957 119.914 -0.016 0.000 3.130 310 V HA 0.426 4.549 4.120 0.005 0.000 0.310 310 V C -0.672 175.421 176.094 -0.001 0.000 1.158 310 V CA -1.199 61.091 62.300 -0.015 0.000 1.029 310 V CB 1.966 33.791 31.823 0.004 0.000 1.057 310 V HN 0.815 nan 8.190 nan 0.000 0.436 311 D N 1.536 121.948 120.400 0.019 0.000 2.539 311 D HA 0.616 5.259 4.640 0.005 0.000 0.276 311 D C 1.230 177.561 176.300 0.053 0.000 1.206 311 D CA -0.025 54.004 54.000 0.048 0.000 1.081 311 D CB 1.081 41.935 40.800 0.090 0.000 1.142 311 D HN 0.843 nan 8.370 nan 0.000 0.595 312 A N -1.172 121.661 122.820 0.022 0.000 2.019 312 A HA -0.164 4.158 4.320 0.005 0.000 0.219 312 A C 1.622 179.093 177.584 -0.187 0.000 1.164 312 A CA 1.088 53.063 52.037 -0.104 0.000 0.644 312 A CB -1.148 17.712 19.000 -0.233 0.000 0.805 312 A HN 0.576 nan 8.150 nan 0.000 0.449 313 Y N -0.419 119.959 120.300 0.129 0.000 2.471 313 Y HA 0.193 4.746 4.550 0.005 0.000 0.286 313 Y C 1.303 177.383 175.900 0.300 0.000 1.188 313 Y CA 0.421 58.638 58.100 0.194 0.000 1.286 313 Y CB 0.019 38.593 38.460 0.191 0.000 1.072 313 Y HN 0.306 nan 8.280 nan 0.000 0.517 314 S N -0.695 115.173 115.700 0.280 0.000 3.171 314 S HA -0.241 4.232 4.470 0.005 0.000 0.279 314 S C 0.405 175.074 174.600 0.114 0.000 1.294 314 S CA 0.785 59.135 58.200 0.249 0.000 1.077 314 S CB -1.248 62.160 63.200 0.348 0.000 1.298 314 S HN 0.557 nan 8.310 nan 0.000 0.666 315 K N 2.598 122.931 120.400 -0.111 0.000 2.205 315 K HA 0.398 4.721 4.320 0.005 0.000 0.279 315 K C 0.925 177.344 176.600 -0.303 0.000 1.027 315 K CA 0.304 56.185 56.287 -0.675 0.000 0.932 315 K CB 0.702 32.770 32.500 -0.720 0.000 1.032 315 K HN 0.372 nan 8.250 nan 0.000 0.466 316 T N 0.101 114.477 114.554 -0.296 0.000 2.771 316 T HA 0.015 4.368 4.350 0.005 0.000 0.290 316 T C 1.294 175.920 174.700 -0.122 0.000 1.005 316 T CA -0.318 61.698 62.100 -0.141 0.000 0.944 316 T CB 0.403 69.213 68.868 -0.097 0.000 1.147 316 T HN 0.759 nan 8.240 nan 0.000 0.534 317 N N -0.350 118.308 118.700 -0.070 0.000 2.609 317 N HA -0.051 4.692 4.740 0.005 0.000 0.190 317 N C -0.101 175.380 175.510 -0.048 0.000 1.157 317 N CA 0.135 53.155 53.050 -0.049 0.000 0.918 317 N CB -0.424 38.045 38.487 -0.030 0.000 0.978 317 N HN 0.395 nan 8.380 nan 0.000 0.448 318 V N 1.868 121.744 119.914 -0.063 0.000 2.357 318 V HA 0.103 4.226 4.120 0.005 0.000 0.284 318 V C 0.333 176.391 176.094 -0.059 0.000 1.018 318 V CA -0.683 61.589 62.300 -0.047 0.000 0.841 318 V CB 1.550 33.348 31.823 -0.043 0.000 0.991 318 V HN -0.117 nan 8.190 nan 0.000 0.437 319 D N 3.117 123.504 120.400 -0.021 0.000 2.190 319 D HA -0.165 4.478 4.640 0.005 0.000 0.200 319 D C 1.708 178.098 176.300 0.151 0.000 0.992 319 D CA 1.758 55.769 54.000 0.019 0.000 0.854 319 D CB -0.010 40.823 40.800 0.055 0.000 0.936 319 D HN 0.766 nan 8.370 nan 0.000 0.462 320 N N 0.255 119.051 118.700 0.161 0.000 2.270 320 N HA -0.025 4.718 4.740 0.005 0.000 0.198 320 N C -0.111 175.643 175.510 0.406 0.000 1.117 320 N CA -0.009 53.247 53.050 0.343 0.000 0.845 320 N CB 0.489 39.005 38.487 0.048 0.000 0.980 320 N HN 0.159 nan 8.380 nan 0.000 0.486 321 I N 1.419 122.108 120.570 0.198 0.000 2.382 321 I HA 0.311 4.484 4.170 0.005 0.000 0.286 321 I C -0.919 175.218 176.117 0.032 0.000 1.002 321 I CA -0.850 60.546 61.300 0.160 0.000 1.135 321 I CB 0.777 38.793 38.000 0.027 0.000 1.288 321 I HN -0.175 nan 8.210 nan 0.000 0.448 322 Y N 4.154 124.471 120.300 0.029 0.000 2.567 322 Y HA 0.801 5.354 4.550 0.005 0.000 0.333 322 Y C 0.259 176.086 175.900 -0.123 0.000 1.106 322 Y CA -0.963 57.110 58.100 -0.044 0.000 1.157 322 Y CB 2.035 40.409 38.460 -0.143 0.000 1.277 322 Y HN 0.560 nan 8.280 nan 0.000 0.490 323 A N 2.477 125.318 122.820 0.036 0.000 2.459 323 A HA 0.789 5.112 4.320 0.005 0.000 0.296 323 A C -1.238 176.357 177.584 0.018 0.000 1.039 323 A CA -0.573 51.462 52.037 -0.004 0.000 0.698 323 A CB 0.741 19.741 19.000 -0.000 0.000 1.261 323 A HN 0.731 nan 8.150 nan 0.000 0.405 324 I N -0.478 120.092 120.570 0.000 0.000 3.042 324 I HA 0.964 5.136 4.170 0.005 0.000 0.310 324 I C 0.481 176.629 176.117 0.051 0.000 1.117 324 I CA -0.247 61.077 61.300 0.040 0.000 1.003 324 I CB 2.119 40.137 38.000 0.031 0.000 1.228 324 I HN 1.929 nan 8.210 nan 0.000 0.443 325 G N 3.012 111.859 108.800 0.078 0.000 2.632 325 G HA2 -0.230 3.733 3.960 0.005 0.000 0.224 325 G HA3 -0.230 3.733 3.960 0.005 0.000 0.224 325 G C -0.010 174.937 174.900 0.078 0.000 1.341 325 G CA 0.458 45.607 45.100 0.081 0.000 0.880 325 G HN 0.822 nan 8.290 nan 0.000 0.566 326 D N -0.705 119.747 120.400 0.087 0.000 2.190 326 D HA -0.086 4.557 4.640 0.005 0.000 0.200 326 D C 2.497 178.846 176.300 0.081 0.000 0.992 326 D CA 1.461 55.517 54.000 0.092 0.000 0.854 326 D CB -0.295 40.572 40.800 0.113 0.000 0.936 326 D HN 0.531 nan 8.370 nan 0.000 0.462 327 V N 1.027 120.986 119.914 0.074 0.000 2.867 327 V HA -0.186 3.937 4.120 0.005 0.000 0.260 327 V C 2.069 178.190 176.094 0.045 0.000 1.099 327 V CA 2.278 64.615 62.300 0.062 0.000 1.122 327 V CB -0.593 31.261 31.823 0.052 0.000 0.708 327 V HN 0.398 nan 8.190 nan 0.000 0.490 328 T N -3.973 110.605 114.554 0.041 0.000 3.081 328 T HA 0.047 4.400 4.350 0.005 0.000 0.250 328 T C 0.933 175.641 174.700 0.013 0.000 1.100 328 T CA 0.567 62.681 62.100 0.022 0.000 1.038 328 T CB -0.283 68.597 68.868 0.019 0.000 0.962 328 T HN 0.451 nan 8.240 nan 0.000 0.516 329 D N 0.964 121.382 120.400 0.030 0.000 2.697 329 D HA -0.157 4.486 4.640 0.005 0.000 0.238 329 D C 0.718 177.016 176.300 -0.003 0.000 1.152 329 D CA 0.504 54.521 54.000 0.028 0.000 0.666 329 D CB -0.764 40.054 40.800 0.030 0.000 1.037 329 D HN 0.595 nan 8.370 nan 0.000 0.423 330 R N -1.097 119.392 120.500 -0.018 0.000 1.805 330 R HA 0.497 4.840 4.340 0.005 0.000 0.126 330 R C 0.140 176.424 176.300 -0.027 0.000 2.041 330 R CA -0.216 55.834 56.100 -0.083 0.000 1.762 330 R CB 0.284 30.466 30.300 -0.197 0.000 1.390 330 R HN -0.015 nan 8.270 nan 0.000 0.488 331 V N 2.961 122.885 119.914 0.017 0.000 2.311 331 V HA 0.229 4.352 4.120 0.005 0.000 0.275 331 V C 0.198 176.340 176.094 0.080 0.000 1.022 331 V CA -0.087 62.247 62.300 0.057 0.000 0.830 331 V CB 1.336 33.216 31.823 0.095 0.000 1.012 331 V HN 0.426 nan 8.190 nan 0.000 0.452 332 M N 6.900 126.550 119.600 0.084 0.000 3.593 332 M HA 0.307 4.790 4.480 0.005 0.000 0.204 332 M C -0.882 175.489 176.300 0.118 0.000 1.569 332 M CA 0.694 56.062 55.300 0.112 0.000 1.694 332 M CB -0.655 32.030 32.600 0.141 0.000 1.149 332 M HN 0.455 nan 8.290 nan 0.000 0.552 333 L N -1.075 120.204 121.223 0.094 0.000 2.393 333 L HA 0.397 4.740 4.340 0.005 0.000 0.260 333 L C 1.218 178.134 176.870 0.077 0.000 1.002 333 L CA -0.647 54.240 54.840 0.077 0.000 0.818 333 L CB 2.049 44.134 42.059 0.043 0.000 1.369 333 L HN 0.149 nan 8.230 nan 0.000 0.412 334 T N 1.000 115.597 114.554 0.072 0.000 2.652 334 T HA -0.079 4.274 4.350 0.005 0.000 0.267 334 T C -1.107 173.624 174.700 0.052 0.000 1.039 334 T CA 1.899 64.037 62.100 0.063 0.000 1.153 334 T CB -0.529 68.373 68.868 0.055 0.000 0.863 334 T HN 0.475 nan 8.240 nan 0.000 0.428 335 P HA 0.013 nan 4.420 nan 0.000 0.218 335 P C 1.536 178.852 177.300 0.028 0.000 1.149 335 P CA 0.524 63.641 63.100 0.029 0.000 0.817 335 P CB -0.121 31.591 31.700 0.020 0.000 0.785 336 V N 0.204 120.140 119.914 0.037 0.000 2.307 336 V HA -0.212 3.910 4.120 0.005 0.000 0.245 336 V C 2.460 178.590 176.094 0.060 0.000 1.045 336 V CA 2.176 64.499 62.300 0.039 0.000 1.024 336 V CB -1.680 30.189 31.823 0.078 0.000 0.651 336 V HN 0.090 nan 8.190 nan 0.000 0.449 337 A N -0.162 122.704 122.820 0.076 0.000 1.933 337 A HA -0.173 4.150 4.320 0.005 0.000 0.218 337 A C 2.187 179.817 177.584 0.077 0.000 1.175 337 A CA 1.821 53.908 52.037 0.083 0.000 0.628 337 A CB -0.521 18.528 19.000 0.081 0.000 0.814 337 A HN 0.507 nan 8.150 nan 0.000 0.444 338 I N -0.326 120.282 120.570 0.064 0.000 2.202 338 I HA -0.244 3.929 4.170 0.005 0.000 0.242 338 I C 2.546 178.703 176.117 0.068 0.000 1.091 338 I CA 1.403 62.742 61.300 0.064 0.000 1.368 338 I CB -0.509 37.519 38.000 0.046 0.000 1.058 338 I HN 0.486 nan 8.210 nan 0.000 0.410 339 N N 1.212 119.938 118.700 0.044 0.000 2.069 339 N HA -0.227 4.516 4.740 0.005 0.000 0.191 339 N C 1.699 177.239 175.510 0.051 0.000 1.031 339 N CA 1.633 54.700 53.050 0.028 0.000 0.852 339 N CB 0.026 38.499 38.487 -0.023 0.000 1.018 339 N HN 0.425 nan 8.380 nan 0.000 0.423 340 E N -0.467 119.770 120.200 0.062 0.000 2.110 340 E HA -0.117 4.236 4.350 0.005 0.000 0.193 340 E C 1.952 178.656 176.600 0.173 0.000 0.988 340 E CA 0.976 57.442 56.400 0.111 0.000 0.804 340 E CB -0.266 29.514 29.700 0.134 0.000 0.745 340 E HN 0.455 nan 8.360 nan 0.000 0.458 341 G N 1.154 110.049 108.800 0.159 0.000 2.402 341 G HA2 -0.218 3.745 3.960 0.005 0.000 0.216 341 G HA3 -0.218 3.745 3.960 0.005 0.000 0.216 341 G C 1.684 176.743 174.900 0.265 0.000 1.162 341 G CA 0.763 45.994 45.100 0.218 0.000 0.777 341 G HN 0.342 nan 8.290 nan 0.000 0.539 342 A N 1.155 124.084 122.820 0.182 0.000 1.898 342 A HA 0.339 4.661 4.320 0.005 0.000 0.216 342 A C 2.809 180.474 177.584 0.136 0.000 1.181 342 A CA 2.094 54.226 52.037 0.158 0.000 0.620 342 A CB -0.773 18.298 19.000 0.119 0.000 0.819 342 A HN 0.731 nan 8.150 nan 0.000 0.442 343 A N -0.695 122.202 122.820 0.128 0.000 1.883 343 A HA -0.071 4.252 4.320 0.005 0.000 0.217 343 A C 2.039 179.693 177.584 0.117 0.000 1.186 343 A CA 1.716 53.819 52.037 0.111 0.000 0.624 343 A CB -0.825 18.236 19.000 0.101 0.000 0.822 343 A HN 0.816 nan 8.150 nan 0.000 0.444 344 F N 1.073 121.048 119.950 0.040 0.000 2.065 344 F HA -0.211 4.319 4.527 0.005 0.000 0.298 344 F C 2.161 177.897 175.800 -0.106 0.000 1.112 344 F CA 2.252 60.225 58.000 -0.045 0.000 1.212 344 F CB -0.709 38.276 39.000 -0.024 0.000 0.975 344 F HN 0.023 nan 8.300 nan 0.000 0.476 345 V N 0.771 120.507 119.914 -0.297 0.000 2.332 345 V HA -0.306 3.816 4.120 0.005 0.000 0.248 345 V C 2.233 178.171 176.094 -0.260 0.000 1.055 345 V CA 2.292 64.424 62.300 -0.280 0.000 1.038 345 V CB -0.804 31.073 31.823 0.091 0.000 0.651 345 V HN 0.334 nan 8.190 nan 0.000 0.450 346 D N -0.273 120.054 120.400 -0.121 0.000 2.117 346 D HA -0.127 4.515 4.640 0.005 0.000 0.197 346 D C 2.303 178.483 176.300 -0.199 0.000 0.987 346 D CA 1.806 55.742 54.000 -0.107 0.000 0.829 346 D CB -0.255 40.542 40.800 -0.004 0.000 0.961 346 D HN 0.409 nan 8.370 nan 0.000 0.460 347 T N 0.173 114.594 114.554 -0.223 0.000 2.643 347 T HA -0.086 4.267 4.350 0.005 0.000 0.264 347 T C 2.206 176.635 174.700 -0.451 0.000 1.045 347 T CA 0.954 62.907 62.100 -0.244 0.000 1.155 347 T CB -0.324 68.479 68.868 -0.109 0.000 0.863 347 T HN -0.044 nan 8.240 nan 0.000 0.420 348 V N 0.072 119.504 119.914 -0.803 0.000 2.407 348 V HA 0.010 4.133 4.120 0.005 0.000 0.245 348 V C 1.792 177.199 176.094 -1.145 0.000 1.041 348 V CA 1.542 63.128 62.300 -1.191 0.000 1.040 348 V CB -0.493 30.091 31.823 -2.065 0.000 0.671 348 V HN 0.425 nan 8.190 nan 0.000 0.455 349 F N -0.678 118.899 119.950 -0.622 0.000 2.717 349 F HA 0.466 4.996 4.527 0.005 0.000 0.297 349 F C 1.857 177.296 175.800 -0.603 0.000 1.113 349 F CA 0.640 58.308 58.000 -0.554 0.000 1.319 349 F CB -0.048 38.603 39.000 -0.582 0.000 1.097 349 F HN 0.050 nan 8.300 nan 0.000 0.595 350 A N -0.367 122.200 122.820 -0.422 0.000 2.390 350 A HA 0.210 4.533 4.320 0.005 0.000 0.232 350 A C 0.547 178.033 177.584 -0.164 0.000 1.233 350 A CA -0.136 51.725 52.037 -0.293 0.000 0.907 350 A CB -0.902 17.980 19.000 -0.197 0.000 0.967 350 A HN 0.378 nan 8.150 nan 0.000 0.512 351 N N 0.007 118.586 118.700 -0.201 0.000 2.707 351 N HA -0.184 4.559 4.740 0.005 0.000 0.253 351 N C -0.674 174.774 175.510 -0.103 0.000 0.998 351 N CA 1.166 54.124 53.050 -0.154 0.000 0.751 351 N CB -1.007 37.411 38.487 -0.115 0.000 0.920 351 N HN 0.567 nan 8.380 nan 0.000 0.539 352 K N -0.339 120.003 120.400 -0.097 0.000 2.753 352 K HA 0.254 4.577 4.320 0.005 0.000 0.185 352 K C -2.792 173.795 176.600 -0.022 0.000 1.071 352 K CA -1.567 54.695 56.287 -0.043 0.000 0.999 352 K CB 1.551 34.039 32.500 -0.019 0.000 1.244 352 K HN -0.022 nan 8.250 nan 0.000 0.594 353 P HA 0.030 nan 4.420 nan 0.000 0.263 353 P C -0.768 176.667 177.300 0.224 0.000 1.195 353 P CA 0.007 63.134 63.100 0.045 0.000 0.762 353 P CB 0.598 32.232 31.700 -0.111 0.000 0.799 354 R N 2.469 123.149 120.500 0.301 0.000 2.574 354 R HA 0.704 5.047 4.340 0.005 0.000 0.288 354 R C -1.348 175.025 176.300 0.121 0.000 1.004 354 R CA -0.871 55.346 56.100 0.195 0.000 0.895 354 R CB 2.271 32.628 30.300 0.095 0.000 1.191 354 R HN 0.447 nan 8.270 nan 0.000 0.444 355 A N 2.630 125.392 122.820 -0.097 0.000 2.287 355 A HA 0.401 4.724 4.320 0.005 0.000 0.317 355 A C -0.160 177.332 177.584 -0.153 0.000 1.220 355 A CA -0.429 51.426 52.037 -0.302 0.000 0.835 355 A CB 1.177 19.812 19.000 -0.608 0.000 1.180 355 A HN 0.626 nan 8.150 nan 0.000 0.500 356 T N 1.920 116.389 114.554 -0.143 0.000 2.934 356 T HA 0.068 4.421 4.350 0.005 0.000 0.306 356 T C -0.018 174.472 174.700 -0.350 0.000 1.042 356 T CA 0.835 62.773 62.100 -0.271 0.000 1.145 356 T CB 0.133 68.750 68.868 -0.418 0.000 0.982 356 T HN 0.637 nan 8.240 nan 0.000 0.544 357 D N 1.469 121.707 120.400 -0.270 0.000 2.380 357 D HA 0.139 4.782 4.640 0.005 0.000 0.230 357 D C 0.395 176.574 176.300 -0.201 0.000 1.154 357 D CA -0.380 53.523 54.000 -0.162 0.000 0.859 357 D CB 0.429 41.179 40.800 -0.084 0.000 1.045 357 D HN 0.556 nan 8.370 nan 0.000 0.495 358 H N 0.877 119.925 119.070 -0.036 0.000 2.533 358 H HA 0.136 4.695 4.556 0.005 0.000 0.271 358 H C 0.617 175.911 175.328 -0.056 0.000 1.000 358 H CA 0.179 56.204 56.048 -0.038 0.000 1.149 358 H CB 0.287 30.030 29.762 -0.032 0.000 1.375 358 H HN 0.287 nan 8.280 nan 0.000 0.582 359 T N -1.309 113.258 114.554 0.022 0.000 2.928 359 T HA 0.232 4.585 4.350 0.005 0.000 0.284 359 T C 0.395 175.054 174.700 -0.068 0.000 1.008 359 T CA -1.041 61.035 62.100 -0.041 0.000 1.057 359 T CB 1.307 70.151 68.868 -0.039 0.000 1.018 359 T HN 0.338 nan 8.240 nan 0.000 0.493 360 K N -0.139 120.191 120.400 -0.116 0.000 3.069 360 K HA -0.111 4.212 4.320 0.005 0.000 0.267 360 K C -0.442 176.114 176.600 -0.073 0.000 1.082 360 K CA 0.320 56.546 56.287 -0.102 0.000 0.782 360 K CB -2.291 30.167 32.500 -0.070 0.000 1.230 360 K HN 0.519 nan 8.250 nan 0.000 0.488 361 V N 1.094 120.966 119.914 -0.070 0.000 2.432 361 V HA 0.380 4.503 4.120 0.005 0.000 0.271 361 V C 0.949 177.009 176.094 -0.056 0.000 1.046 361 V CA -0.103 62.167 62.300 -0.049 0.000 0.945 361 V CB 1.186 32.992 31.823 -0.029 0.000 0.992 361 V HN 0.397 nan 8.190 nan 0.000 0.471 362 A N 5.104 127.898 122.820 -0.043 0.000 2.332 362 A HA 0.715 5.038 4.320 0.005 0.000 0.258 362 A C 0.226 177.791 177.584 -0.032 0.000 1.087 362 A CA 0.067 52.080 52.037 -0.040 0.000 0.802 362 A CB 0.462 19.445 19.000 -0.029 0.000 1.042 362 A HN 1.460 nan 8.150 nan 0.000 0.489 363 C N -1.290 117.992 119.300 -0.029 0.000 3.321 363 C HA 0.947 5.409 4.460 0.005 0.000 0.329 363 C C -0.206 174.756 174.990 -0.046 0.000 1.394 363 C CA -0.112 58.888 59.018 -0.030 0.000 1.291 363 C CB 0.924 28.641 27.740 -0.038 0.000 1.606 363 C HN 1.966 nan 8.230 nan 0.000 0.463 364 A N 0.400 123.151 122.820 -0.115 0.000 2.469 364 A HA 0.910 5.233 4.320 0.005 0.000 0.299 364 A C -1.289 176.071 177.584 -0.374 0.000 1.098 364 A CA -0.564 51.283 52.037 -0.315 0.000 0.737 364 A CB 1.570 20.206 19.000 -0.607 0.000 1.312 364 A HN 1.759 nan 8.150 nan 0.000 0.414 365 V N 1.150 120.783 119.914 -0.469 0.000 2.407 365 V HA 0.311 4.434 4.120 0.005 0.000 0.291 365 V C -0.918 174.926 176.094 -0.416 0.000 1.018 365 V CA -0.054 62.044 62.300 -0.337 0.000 0.842 365 V CB 0.851 32.466 31.823 -0.347 0.000 0.996 365 V HN 0.758 nan 8.190 nan 0.000 0.426 366 F N 2.758 122.672 119.950 -0.059 0.000 2.913 366 F HA 0.175 4.705 4.527 0.005 0.000 0.293 366 F C 1.593 177.342 175.800 -0.087 0.000 1.223 366 F CA -0.247 57.712 58.000 -0.068 0.000 1.393 366 F CB -0.256 38.708 39.000 -0.061 0.000 1.102 366 F HN 0.562 nan 8.300 nan 0.000 0.524 367 S N -0.169 115.514 115.700 -0.029 0.000 2.626 367 S HA 0.521 4.994 4.470 0.005 0.000 0.257 367 S C -0.141 174.434 174.600 -0.042 0.000 1.288 367 S CA -0.623 57.545 58.200 -0.053 0.000 0.980 367 S CB 1.319 64.457 63.200 -0.104 0.000 0.975 367 S HN 0.242 nan 8.310 nan 0.000 0.577 368 I N 2.357 122.903 120.570 -0.040 0.000 2.495 368 I HA 0.332 4.505 4.170 0.005 0.000 0.277 368 I C -2.268 173.838 176.117 -0.018 0.000 1.045 368 I CA -2.056 59.230 61.300 -0.023 0.000 1.135 368 I CB 1.879 39.873 38.000 -0.009 0.000 1.241 368 I HN 0.530 nan 8.210 nan 0.000 0.469 369 P HA 0.410 nan 4.420 nan 0.000 0.278 369 P C -2.820 174.420 177.300 -0.100 0.000 1.258 369 P CA -1.709 61.355 63.100 -0.059 0.000 0.811 369 P CB 0.983 32.638 31.700 -0.076 0.000 1.063 370 P HA 0.394 nan 4.420 nan 0.000 0.278 370 P C -0.590 176.574 177.300 -0.226 0.000 1.266 370 P CA -0.306 62.684 63.100 -0.183 0.000 0.807 370 P CB 1.058 32.647 31.700 -0.185 0.000 1.094 371 M N -0.239 119.195 119.600 -0.277 0.000 2.591 371 M HA 0.617 5.100 4.480 0.005 0.000 0.306 371 M C -0.120 176.048 176.300 -0.220 0.000 1.190 371 M CA -0.417 54.745 55.300 -0.230 0.000 0.889 371 M CB 2.911 35.385 32.600 -0.210 0.000 1.728 371 M HN 0.426 nan 8.290 nan 0.000 0.458 372 G N 1.549 110.277 108.800 -0.119 0.000 2.744 372 G HA2 0.672 4.635 3.960 0.005 0.000 0.286 372 G HA3 0.672 4.635 3.960 0.005 0.000 0.286 372 G C -1.520 173.375 174.900 -0.009 0.000 1.497 372 G CA -0.562 44.490 45.100 -0.080 0.000 1.070 372 G HN 0.743 nan 8.290 nan 0.000 0.539 373 V N -1.205 118.722 119.914 0.022 0.000 3.078 373 V HA 0.921 5.044 4.120 0.005 0.000 0.311 373 V C -0.747 175.319 176.094 -0.047 0.000 1.138 373 V CA -1.313 61.006 62.300 0.032 0.000 1.007 373 V CB 1.515 33.483 31.823 0.241 0.000 1.045 373 V HN 1.260 nan 8.190 nan 0.000 0.432 374 C N 2.377 121.587 119.300 -0.151 0.000 3.046 374 C HA 0.870 5.333 4.460 0.005 0.000 0.388 374 C C 0.453 175.336 174.990 -0.179 0.000 1.041 374 C CA 1.075 60.011 59.018 -0.136 0.000 1.241 374 C CB 0.430 28.113 27.740 -0.094 0.000 1.638 374 C HN 2.945 nan 8.230 nan 0.000 0.539 375 G N 3.974 112.689 108.800 -0.142 0.000 2.615 375 G HA2 -0.086 3.877 3.960 0.005 0.000 0.218 375 G HA3 -0.086 3.877 3.960 0.005 0.000 0.218 375 G C -1.092 173.771 174.900 -0.062 0.000 1.339 375 G CA -0.195 44.806 45.100 -0.165 0.000 0.884 375 G HN 1.133 nan 8.290 nan 0.000 0.559 376 Y N 0.196 120.541 120.300 0.075 0.000 2.425 376 Y HA 0.387 4.940 4.550 0.004 0.000 0.331 376 Y C 1.506 177.522 175.900 0.194 0.000 1.157 376 Y CA 0.230 58.393 58.100 0.105 0.000 1.372 376 Y CB 0.837 39.346 38.460 0.083 0.000 1.253 376 Y HN 0.807 nan 8.280 nan 0.000 0.536 377 V N 0.933 120.997 119.914 0.250 0.000 2.834 377 V HA 0.170 4.292 4.120 0.005 0.000 0.301 377 V C 1.021 177.141 176.094 0.043 0.000 1.066 377 V CA -0.622 61.673 62.300 -0.007 0.000 1.052 377 V CB 1.419 33.171 31.823 -0.119 0.000 1.021 377 V HN 0.943 nan 8.190 nan 0.000 0.480 378 E N 0.884 121.077 120.200 -0.010 0.000 2.171 378 E HA -0.300 4.052 4.350 0.005 0.000 0.197 378 E C 1.477 177.906 176.600 -0.284 0.000 0.997 378 E CA 1.959 58.314 56.400 -0.075 0.000 0.810 378 E CB -0.201 29.531 29.700 0.055 0.000 0.738 378 E HN 0.874 nan 8.360 nan 0.000 0.467 379 E N 1.288 121.371 120.200 -0.196 0.000 2.058 379 E HA -0.179 4.173 4.350 0.005 0.000 0.194 379 E C 1.821 178.317 176.600 -0.173 0.000 0.997 379 E CA 1.701 57.975 56.400 -0.210 0.000 0.801 379 E CB -0.068 29.584 29.700 -0.080 0.000 0.746 379 E HN 0.352 nan 8.360 nan 0.000 0.450 380 D N -0.205 120.140 120.400 -0.093 0.000 2.162 380 D HA -0.018 4.625 4.640 0.005 0.000 0.203 380 D C 1.836 177.999 176.300 -0.230 0.000 0.967 380 D CA 1.192 55.144 54.000 -0.080 0.000 0.840 380 D CB -0.214 40.639 40.800 0.088 0.000 0.972 380 D HN 0.187 nan 8.370 nan 0.000 0.482 381 A N 1.269 123.941 122.820 -0.248 0.000 1.930 381 A HA -0.029 4.294 4.320 0.005 0.000 0.217 381 A C 2.322 179.849 177.584 -0.095 0.000 1.175 381 A CA 1.939 53.820 52.037 -0.261 0.000 0.627 381 A CB -0.632 18.278 19.000 -0.150 0.000 0.815 381 A HN 0.215 nan 8.150 nan 0.000 0.443 382 A N -0.011 122.676 122.820 -0.222 0.000 1.978 382 A HA -0.191 4.131 4.320 0.005 0.000 0.220 382 A C 2.053 179.585 177.584 -0.087 0.000 1.170 382 A CA 1.884 53.797 52.037 -0.206 0.000 0.636 382 A CB -0.416 18.246 19.000 -0.562 0.000 0.810 382 A HN 0.576 nan 8.150 nan 0.000 0.448 383 K N -0.352 119.975 120.400 -0.121 0.000 2.288 383 K HA -0.057 4.266 4.320 0.005 0.000 0.201 383 K C 1.330 177.852 176.600 -0.130 0.000 1.048 383 K CA 1.234 57.462 56.287 -0.098 0.000 0.956 383 K CB 0.055 32.500 32.500 -0.092 0.000 0.746 383 K HN 0.492 nan 8.250 nan 0.000 0.461 384 K N -0.437 119.842 120.400 -0.201 0.000 2.360 384 K HA 0.112 4.435 4.320 0.005 0.000 0.196 384 K C -0.101 176.134 176.600 -0.608 0.000 1.049 384 K CA 0.270 56.309 56.287 -0.412 0.000 1.049 384 K CB 0.504 32.646 32.500 -0.597 0.000 0.881 384 K HN 0.032 nan 8.250 nan 0.000 0.542 385 Y N 0.923 121.170 120.300 -0.088 0.000 2.536 385 Y HA 0.241 4.794 4.550 0.005 0.000 0.347 385 Y C 0.827 176.728 175.900 0.000 0.000 1.000 385 Y CA -1.095 56.985 58.100 -0.034 0.000 1.051 385 Y CB 1.491 39.936 38.460 -0.025 0.000 1.259 385 Y HN -0.209 nan 8.280 nan 0.000 0.468 386 D N 0.285 120.784 120.400 0.166 0.000 2.234 386 D HA -0.044 4.599 4.640 0.005 0.000 0.205 386 D C -0.282 176.102 176.300 0.140 0.000 0.962 386 D CA 1.326 55.397 54.000 0.117 0.000 0.855 386 D CB 0.373 41.218 40.800 0.076 0.000 0.951 386 D HN 0.577 nan 8.370 nan 0.000 0.500 387 Q N 0.439 120.344 119.800 0.175 0.000 2.294 387 Q HA 0.443 4.786 4.340 0.005 0.000 0.264 387 Q C -1.337 174.798 176.000 0.225 0.000 0.992 387 Q CA -0.363 55.551 55.803 0.184 0.000 0.747 387 Q CB 3.213 32.048 28.738 0.161 0.000 1.262 387 Q HN -0.173 nan 8.270 nan 0.000 0.452 388 V N 1.418 121.488 119.914 0.260 0.000 2.495 388 V HA 0.781 4.904 4.120 0.005 0.000 0.298 388 V C -0.441 175.830 176.094 0.295 0.000 1.031 388 V CA -0.653 61.791 62.300 0.240 0.000 0.871 388 V CB 1.674 33.634 31.823 0.228 0.000 0.988 388 V HN 0.806 nan 8.190 nan 0.000 0.432 389 A N 4.503 127.456 122.820 0.222 0.000 2.330 389 A HA 0.859 5.182 4.320 0.005 0.000 0.327 389 A C -0.835 176.688 177.584 -0.102 0.000 1.155 389 A CA -0.535 51.520 52.037 0.029 0.000 0.803 389 A CB 1.497 20.586 19.000 0.149 0.000 1.208 389 A HN 0.661 nan 8.150 nan 0.000 0.477 390 V N 3.006 122.623 119.914 -0.495 0.000 2.409 390 V HA 0.396 4.519 4.120 0.005 0.000 0.291 390 V C -1.292 174.471 176.094 -0.551 0.000 1.020 390 V CA -0.350 61.685 62.300 -0.442 0.000 0.848 390 V CB 0.829 32.138 31.823 -0.857 0.000 0.990 390 V HN 0.761 nan 8.190 nan 0.000 0.430 391 Y N 3.261 123.424 120.300 -0.229 0.000 2.377 391 Y HA 0.664 5.217 4.550 0.005 0.000 0.339 391 Y C 0.466 176.329 175.900 -0.062 0.000 1.011 391 Y CA -0.920 57.095 58.100 -0.141 0.000 1.093 391 Y CB 1.686 40.110 38.460 -0.059 0.000 1.201 391 Y HN 0.751 nan 8.280 nan 0.000 0.455 392 E N 0.523 120.784 120.200 0.102 0.000 2.383 392 E HA 0.755 5.107 4.350 0.005 0.000 0.275 392 E C -1.499 175.190 176.600 0.147 0.000 0.918 392 E CA -1.132 55.342 56.400 0.123 0.000 0.764 392 E CB 2.450 32.209 29.700 0.098 0.000 1.252 392 E HN 0.409 nan 8.360 nan 0.000 0.449 393 S N 1.050 116.860 115.700 0.182 0.000 2.543 393 S HA 0.572 5.045 4.470 0.005 0.000 0.273 393 S C -1.652 173.111 174.600 0.272 0.000 1.152 393 S CA -0.280 58.060 58.200 0.232 0.000 0.910 393 S CB 1.335 64.699 63.200 0.274 0.000 1.105 393 S HN 0.790 nan 8.310 nan 0.000 0.465 394 S N 2.809 118.673 115.700 0.273 0.000 2.546 394 S HA 0.943 5.416 4.470 0.005 0.000 0.274 394 S C -1.087 173.684 174.600 0.285 0.000 1.121 394 S CA -0.867 57.434 58.200 0.168 0.000 0.887 394 S CB 1.171 64.403 63.200 0.053 0.000 1.094 394 S HN 1.471 nan 8.310 nan 0.000 0.474 395 F N -2.099 117.942 119.950 0.151 0.000 2.678 395 F HA 0.756 5.284 4.527 0.002 0.000 0.308 395 F C -1.055 174.826 175.800 0.135 0.000 1.118 395 F CA -0.932 57.139 58.000 0.119 0.000 0.959 395 F CB 1.077 40.138 39.000 0.101 0.000 1.305 395 F HN 0.436 nan 8.300 nan 0.000 0.443 396 T N 2.845 117.525 114.554 0.209 0.000 2.770 396 T HA 0.485 4.838 4.350 0.005 0.000 0.297 396 T C -2.668 172.174 174.700 0.236 0.000 0.997 396 T CA -1.188 60.997 62.100 0.142 0.000 0.949 396 T CB 1.063 69.989 68.868 0.097 0.000 0.941 396 T HN 0.320 nan 8.240 nan 0.000 0.457 397 P HA 0.102 nan 4.420 nan 0.000 0.266 397 P C 0.801 178.179 177.300 0.130 0.000 1.195 397 P CA -0.369 62.868 63.100 0.228 0.000 0.768 397 P CB 0.559 32.359 31.700 0.167 0.000 0.838 398 L N 2.887 124.163 121.223 0.089 0.000 2.079 398 L HA -0.201 4.142 4.340 0.005 0.000 0.210 398 L C 2.234 179.138 176.870 0.055 0.000 1.081 398 L CA 1.897 56.774 54.840 0.061 0.000 0.752 398 L CB -1.047 41.036 42.059 0.041 0.000 0.896 398 L HN 0.510 nan 8.230 nan 0.000 0.433 399 M N -2.926 116.696 119.600 0.037 0.000 2.279 399 M HA -0.179 4.304 4.480 0.005 0.000 0.264 399 M C 1.785 178.119 176.300 0.057 0.000 1.062 399 M CA 1.735 57.104 55.300 0.114 0.000 1.099 399 M CB -0.726 31.870 32.600 -0.007 0.000 1.394 399 M HN 0.155 nan 8.290 nan 0.000 0.426 400 H N 0.713 119.854 119.070 0.118 0.000 2.535 400 H HA 0.138 4.696 4.556 0.004 0.000 0.273 400 H C 1.044 176.385 175.328 0.021 0.000 0.983 400 H CA 1.121 57.199 56.048 0.050 0.000 1.238 400 H CB -0.384 29.358 29.762 -0.032 0.000 1.412 400 H HN 0.614 nan 8.280 nan 0.000 0.562 401 N N 0.133 118.903 118.700 0.118 0.000 2.354 401 N HA -0.011 4.732 4.740 0.005 0.000 0.179 401 N C 1.726 177.244 175.510 0.014 0.000 1.021 401 N CA 0.554 53.640 53.050 0.060 0.000 0.887 401 N CB 0.247 38.761 38.487 0.045 0.000 0.974 401 N HN 0.249 nan 8.380 nan 0.000 0.437 402 I N -0.063 120.492 120.570 -0.025 0.000 2.400 402 I HA -0.147 4.026 4.170 0.005 0.000 0.248 402 I C 2.148 178.199 176.117 -0.111 0.000 1.109 402 I CA 0.718 61.911 61.300 -0.180 0.000 1.425 402 I CB -0.230 37.474 38.000 -0.492 0.000 1.094 402 I HN 0.202 nan 8.210 nan 0.000 0.425 403 S N 0.403 116.171 115.700 0.113 0.000 2.423 403 S HA 0.012 4.485 4.470 0.005 0.000 0.231 403 S C 1.811 176.500 174.600 0.148 0.000 1.014 403 S CA 0.943 59.291 58.200 0.247 0.000 0.965 403 S CB 0.042 63.492 63.200 0.417 0.000 0.785 403 S HN 0.615 nan 8.310 nan 0.000 0.495 404 G N 0.152 109.016 108.800 0.107 0.000 2.213 404 G HA2 -0.212 3.750 3.960 0.005 0.000 0.226 404 G HA3 -0.212 3.750 3.960 0.005 0.000 0.226 404 G C 0.369 175.305 174.900 0.061 0.000 0.992 404 G CA 0.065 45.212 45.100 0.079 0.000 0.632 404 G HN 0.650 nan 8.290 nan 0.000 0.511 405 S N 2.181 117.886 115.700 0.008 0.000 4.120 405 S HA 0.366 4.839 4.470 0.005 0.000 0.196 405 S C 1.750 176.098 174.600 -0.420 0.000 1.447 405 S CA 0.760 58.783 58.200 -0.295 0.000 0.939 405 S CB 0.401 63.301 63.200 -0.501 0.000 1.496 405 S HN 0.929 nan 8.310 nan 0.000 0.460 406 T N -0.779 113.693 114.554 -0.137 0.000 2.977 406 T HA -0.187 4.166 4.350 0.005 0.000 0.271 406 T C 1.489 176.146 174.700 -0.073 0.000 1.105 406 T CA 0.805 62.875 62.100 -0.049 0.000 1.116 406 T CB -0.707 68.189 68.868 0.046 0.000 0.878 406 T HN 0.730 nan 8.240 nan 0.000 0.509 407 Y N 0.622 120.905 120.300 -0.029 0.000 2.529 407 Y HA 0.449 5.001 4.550 0.003 0.000 0.290 407 Y C 1.005 176.858 175.900 -0.079 0.000 1.177 407 Y CA -0.964 57.108 58.100 -0.045 0.000 1.305 407 Y CB -0.401 38.030 38.460 -0.049 0.000 1.047 407 Y HN 0.031 nan 8.280 nan 0.000 0.522 408 K N 2.872 122.960 120.400 -0.520 0.000 2.480 408 K HA 0.047 4.370 4.320 0.005 0.000 0.241 408 K C -0.083 176.425 176.600 -0.155 0.000 1.261 408 K CA -0.050 55.990 56.287 -0.412 0.000 1.193 408 K CB 0.018 32.027 32.500 -0.818 0.000 1.598 408 K HN 0.265 nan 8.250 nan 0.000 0.278 409 K N 1.693 122.033 120.400 -0.101 0.000 2.270 409 K HA 0.096 4.419 4.320 0.005 0.000 0.276 409 K C -0.885 175.605 176.600 -0.184 0.000 1.023 409 K CA -0.327 55.895 56.287 -0.107 0.000 0.955 409 K CB 0.446 32.902 32.500 -0.073 0.000 0.975 409 K HN 0.079 nan 8.250 nan 0.000 0.471 410 F N 4.816 124.468 119.950 -0.497 0.000 2.436 410 F HA 0.408 4.937 4.527 0.003 0.000 0.340 410 F C -0.651 174.822 175.800 -0.545 0.000 1.113 410 F CA -0.558 57.089 58.000 -0.589 0.000 1.022 410 F CB 1.073 39.518 39.000 -0.924 0.000 1.128 410 F HN 0.402 nan 8.300 nan 0.000 0.466 411 M N 6.234 125.524 119.600 -0.516 0.000 2.464 411 M HA 0.596 5.079 4.480 0.005 0.000 0.308 411 M C -1.591 174.673 176.300 -0.060 0.000 1.127 411 M CA -1.035 54.163 55.300 -0.168 0.000 0.913 411 M CB 2.337 34.854 32.600 -0.139 0.000 1.689 411 M HN 0.240 nan 8.290 nan 0.000 0.445 412 V N 2.936 122.944 119.914 0.157 0.000 2.577 412 V HA 0.607 4.730 4.120 0.005 0.000 0.303 412 V C -0.748 175.455 176.094 0.182 0.000 1.042 412 V CA -0.781 61.647 62.300 0.212 0.000 0.872 412 V CB 2.107 34.134 31.823 0.339 0.000 0.998 412 V HN 0.847 nan 8.190 nan 0.000 0.423 413 R N 5.009 125.612 120.500 0.172 0.000 2.575 413 R HA 0.760 5.103 4.340 0.005 0.000 0.293 413 R C -1.499 174.907 176.300 0.176 0.000 0.983 413 R CA -0.677 55.531 56.100 0.179 0.000 0.887 413 R CB 2.707 33.117 30.300 0.183 0.000 1.184 413 R HN 0.593 nan 8.270 nan 0.000 0.445 414 I N 2.614 123.267 120.570 0.138 0.000 2.465 414 I HA 0.368 4.541 4.170 0.005 0.000 0.291 414 I C -0.457 175.725 176.117 0.108 0.000 1.014 414 I CA -1.244 60.082 61.300 0.042 0.000 1.093 414 I CB 2.348 40.268 38.000 -0.134 0.000 1.267 414 I HN 0.214 nan 8.210 nan 0.000 0.431 415 V N 4.500 124.458 119.914 0.072 0.000 2.417 415 V HA 0.572 4.695 4.120 0.005 0.000 0.291 415 V C 0.215 176.320 176.094 0.019 0.000 1.024 415 V CA -0.377 61.977 62.300 0.090 0.000 0.861 415 V CB 1.585 33.488 31.823 0.135 0.000 0.985 415 V HN 0.901 nan 8.190 nan 0.000 0.436 416 T N 0.478 115.067 114.554 0.059 0.000 2.916 416 T HA 0.471 4.824 4.350 0.005 0.000 0.292 416 T C -0.503 174.186 174.700 -0.019 0.000 1.064 416 T CA -0.866 61.236 62.100 0.004 0.000 1.011 416 T CB 1.903 70.831 68.868 0.100 0.000 1.152 416 T HN 0.455 nan 8.240 nan 0.000 0.510 417 N N 0.331 118.958 118.700 -0.121 0.000 2.469 417 N HA 0.123 4.866 4.740 0.005 0.000 0.239 417 N C 0.928 176.474 175.510 0.060 0.000 1.053 417 N CA -0.224 52.738 53.050 -0.147 0.000 0.937 417 N CB -0.092 38.226 38.487 -0.282 0.000 1.163 417 N HN 0.854 nan 8.380 nan 0.000 0.509 418 H N 3.073 122.179 119.070 0.058 0.000 2.457 418 H HA -0.150 4.410 4.556 0.005 0.000 0.297 418 H C 1.291 176.657 175.328 0.063 0.000 1.092 418 H CA 1.460 57.572 56.048 0.106 0.000 1.309 418 H CB 0.565 30.412 29.762 0.143 0.000 1.382 418 H HN 0.724 nan 8.280 nan 0.000 0.535 419 A N 0.987 123.804 122.820 -0.004 0.000 1.933 419 A HA -0.175 4.148 4.320 0.005 0.000 0.218 419 A C 1.761 179.306 177.584 -0.064 0.000 1.175 419 A CA 1.916 53.924 52.037 -0.048 0.000 0.628 419 A CB -0.089 18.926 19.000 0.025 0.000 0.814 419 A HN 0.695 nan 8.150 nan 0.000 0.444 420 D N -4.242 116.137 120.400 -0.035 0.000 2.520 420 D HA 0.290 4.933 4.640 0.005 0.000 0.223 420 D C 1.044 177.325 176.300 -0.032 0.000 1.186 420 D CA 0.896 54.878 54.000 -0.030 0.000 0.821 420 D CB -0.467 40.331 40.800 -0.004 0.000 1.072 420 D HN 0.849 nan 8.370 nan 0.000 0.518 421 G N 1.047 109.832 108.800 -0.026 0.000 2.184 421 G HA2 -0.346 3.617 3.960 0.005 0.000 0.264 421 G HA3 -0.346 3.617 3.960 0.005 0.000 0.264 421 G C 0.036 174.900 174.900 -0.059 0.000 0.975 421 G CA 0.317 45.409 45.100 -0.014 0.000 0.642 421 G HN 0.597 nan 8.290 nan 0.000 0.536 422 E N 0.543 120.704 120.200 -0.063 0.000 2.415 422 E HA 0.330 4.683 4.350 0.005 0.000 0.263 422 E C 0.425 176.949 176.600 -0.127 0.000 0.995 422 E CA -0.404 55.947 56.400 -0.083 0.000 0.915 422 E CB 0.567 30.230 29.700 -0.062 0.000 0.951 422 E HN 0.139 nan 8.360 nan 0.000 0.449 423 V N 7.510 127.328 119.914 -0.161 0.000 2.405 423 V HA -0.007 4.115 4.120 0.005 0.000 0.264 423 V C 1.168 177.187 176.094 -0.124 0.000 1.048 423 V CA 0.174 62.337 62.300 -0.228 0.000 0.966 423 V CB 0.700 32.266 31.823 -0.428 0.000 1.015 423 V HN 0.756 nan 8.190 nan 0.000 0.477 424 L N 4.230 125.404 121.223 -0.082 0.000 2.298 424 L HA 0.430 4.773 4.340 0.005 0.000 0.209 424 L C 1.132 178.051 176.870 0.083 0.000 1.084 424 L CA 0.841 55.711 54.840 0.051 0.000 0.816 424 L CB -0.027 42.055 42.059 0.039 0.000 0.967 424 L HN 0.753 nan 8.230 nan 0.000 0.460 425 G N -0.732 108.075 108.800 0.011 0.000 2.742 425 G HA2 0.554 4.517 3.960 0.005 0.000 0.296 425 G HA3 0.554 4.517 3.960 0.005 0.000 0.296 425 G C -1.923 172.826 174.900 -0.252 0.000 1.436 425 G CA -0.281 44.776 45.100 -0.071 0.000 0.928 425 G HN -0.277 nan 8.290 nan 0.000 0.520 426 V N 2.702 122.313 119.914 -0.505 0.000 2.577 426 V HA 0.558 4.681 4.120 0.005 0.000 0.303 426 V C -1.102 174.608 176.094 -0.639 0.000 1.042 426 V CA -0.873 61.206 62.300 -0.369 0.000 0.872 426 V CB 1.757 33.525 31.823 -0.091 0.000 0.998 426 V HN 0.805 nan 8.190 nan 0.000 0.423 427 H N 5.638 124.742 119.070 0.056 0.000 2.823 427 H HA 0.625 5.184 4.556 0.005 0.000 0.332 427 H C -0.874 174.468 175.328 0.023 0.000 0.980 427 H CA -0.481 55.594 56.048 0.045 0.000 1.286 427 H CB 1.905 31.698 29.762 0.052 0.000 1.541 427 H HN 0.494 nan 8.280 nan 0.000 0.521 428 M N 3.388 123.023 119.600 0.058 0.000 2.464 428 M HA 0.426 4.909 4.480 0.005 0.000 0.308 428 M C -0.933 175.243 176.300 -0.206 0.000 1.127 428 M CA -0.793 54.468 55.300 -0.065 0.000 0.913 428 M CB 3.382 35.984 32.600 0.003 0.000 1.689 428 M HN 0.342 nan 8.290 nan 0.000 0.445 429 L N 1.786 122.741 121.223 -0.446 0.000 2.410 429 L HA 0.988 5.331 4.340 0.005 0.000 0.270 429 L C -0.456 175.897 176.870 -0.862 0.000 0.983 429 L CA 0.179 54.735 54.840 -0.473 0.000 0.822 429 L CB 1.973 43.844 42.059 -0.313 0.000 1.285 429 L HN 0.886 nan 8.230 nan 0.000 0.409 430 G N 2.640 111.118 108.800 -0.538 0.000 2.357 430 G HA2 -0.052 3.910 3.960 0.005 0.000 0.643 430 G HA3 -0.052 3.910 3.960 0.005 0.000 0.643 430 G C -1.708 173.178 174.900 -0.024 0.000 1.358 430 G CA -0.943 43.949 45.100 -0.345 0.000 0.986 430 G HN 0.589 nan 8.290 nan 0.000 0.620 431 D N 0.271 120.755 120.400 0.141 0.000 2.533 431 D HA 0.364 5.007 4.640 0.005 0.000 0.236 431 D C 1.322 177.759 176.300 0.230 0.000 1.137 431 D CA 1.738 55.828 54.000 0.150 0.000 0.867 431 D CB 0.898 41.777 40.800 0.131 0.000 1.170 431 D HN 1.077 nan 8.370 nan 0.000 0.474 432 S N -0.124 115.652 115.700 0.126 0.000 2.857 432 S HA -0.269 4.204 4.470 0.005 0.000 0.268 432 S C 1.727 176.403 174.600 0.127 0.000 1.297 432 S CA 1.252 59.520 58.200 0.114 0.000 1.280 432 S CB -1.321 61.941 63.200 0.104 0.000 1.562 432 S HN 0.644 nan 8.310 nan 0.000 0.661 433 S N 1.632 117.412 115.700 0.133 0.000 2.400 433 S HA -0.052 4.421 4.470 0.005 0.000 0.232 433 S C -0.642 173.953 174.600 -0.009 0.000 1.025 433 S CA 1.481 59.732 58.200 0.084 0.000 0.993 433 S CB -1.549 61.628 63.200 -0.040 0.000 0.808 433 S HN 0.503 nan 8.310 nan 0.000 0.478 434 P HA -0.013 nan 4.420 nan 0.000 0.218 434 P C 1.501 178.799 177.300 -0.004 0.000 1.149 434 P CA 1.039 64.070 63.100 -0.115 0.000 0.817 434 P CB -0.026 31.528 31.700 -0.244 0.000 0.785 435 E N -0.572 119.646 120.200 0.030 0.000 2.076 435 E HA -0.050 4.303 4.350 0.005 0.000 0.190 435 E C 2.098 178.714 176.600 0.028 0.000 0.979 435 E CA 0.910 57.333 56.400 0.039 0.000 0.807 435 E CB -0.679 29.046 29.700 0.041 0.000 0.761 435 E HN 0.323 nan 8.360 nan 0.000 0.454 436 I N 0.700 121.296 120.570 0.042 0.000 2.252 436 I HA -0.223 3.950 4.170 0.005 0.000 0.245 436 I C 2.399 178.532 176.117 0.027 0.000 1.102 436 I CA 0.489 61.814 61.300 0.042 0.000 1.385 436 I CB -0.150 37.905 38.000 0.092 0.000 1.064 436 I HN 0.018 nan 8.210 nan 0.000 0.414 437 I N 0.925 121.511 120.570 0.026 0.000 2.567 437 I HA -0.293 3.880 4.170 0.005 0.000 0.257 437 I C 2.441 178.558 176.117 0.001 0.000 1.184 437 I CA 1.418 62.725 61.300 0.012 0.000 1.451 437 I CB -0.375 37.622 38.000 -0.005 0.000 1.089 437 I HN 0.230 nan 8.210 nan 0.000 0.441 438 Q N 0.185 119.985 119.800 0.000 0.000 2.030 438 Q HA -0.194 4.148 4.340 0.005 0.000 0.204 438 Q C 2.268 178.261 176.000 -0.011 0.000 0.986 438 Q CA 2.619 58.420 55.803 -0.003 0.000 0.843 438 Q CB -0.487 28.253 28.738 0.002 0.000 0.904 438 Q HN 0.477 nan 8.270 nan 0.000 0.420 439 S N -0.903 114.785 115.700 -0.020 0.000 2.453 439 S HA -0.043 4.430 4.470 0.005 0.000 0.231 439 S C 1.845 176.421 174.600 -0.041 0.000 1.005 439 S CA 0.794 58.972 58.200 -0.037 0.000 0.949 439 S CB -0.125 63.043 63.200 -0.053 0.000 0.774 439 S HN 0.251 nan 8.310 nan 0.000 0.510 440 V N 2.108 122.008 119.914 -0.024 0.000 2.343 440 V HA -0.224 3.899 4.120 0.005 0.000 0.247 440 V C 2.666 178.781 176.094 0.035 0.000 1.051 440 V CA 1.741 64.052 62.300 0.018 0.000 1.036 440 V CB -1.172 30.691 31.823 0.068 0.000 0.654 440 V HN 0.546 nan 8.190 nan 0.000 0.451 441 A N 0.048 122.872 122.820 0.007 0.000 1.908 441 A HA -0.196 4.127 4.320 0.005 0.000 0.218 441 A C 2.161 179.743 177.584 -0.003 0.000 1.181 441 A CA 2.017 54.052 52.037 -0.003 0.000 0.627 441 A CB -0.567 18.424 19.000 -0.015 0.000 0.818 441 A HN 0.532 nan 8.150 nan 0.000 0.445 442 I N -0.236 120.329 120.570 -0.009 0.000 2.163 442 I HA -0.359 3.814 4.170 0.005 0.000 0.243 442 I C 2.442 178.557 176.117 -0.003 0.000 1.085 442 I CA 1.496 62.788 61.300 -0.012 0.000 1.347 442 I CB -0.637 37.350 38.000 -0.022 0.000 1.044 442 I HN 0.413 nan 8.210 nan 0.000 0.408 443 C N 0.197 119.499 119.300 0.003 0.000 2.450 443 C HA -0.044 4.418 4.460 0.005 0.000 0.279 443 C C 2.615 177.643 174.990 0.064 0.000 1.335 443 C CA -0.065 58.969 59.018 0.027 0.000 1.749 443 C CB -0.996 26.764 27.740 0.032 0.000 1.963 443 C HN 0.418 nan 8.230 nan 0.000 0.501 444 L N 1.473 122.738 121.223 0.068 0.000 2.093 444 L HA -0.087 4.255 4.340 0.005 0.000 0.208 444 L C 2.573 179.454 176.870 0.018 0.000 1.085 444 L CA 1.671 56.538 54.840 0.044 0.000 0.755 444 L CB -0.792 41.279 42.059 0.020 0.000 0.904 444 L HN 0.351 nan 8.230 nan 0.000 0.435 445 K N -0.662 119.743 120.400 0.008 0.000 2.097 445 K HA -0.153 4.170 4.320 0.005 0.000 0.206 445 K C 1.920 178.524 176.600 0.007 0.000 1.049 445 K CA 1.292 57.580 56.287 0.001 0.000 0.933 445 K CB -0.087 32.409 32.500 -0.007 0.000 0.717 445 K HN 0.228 nan 8.250 nan 0.000 0.442 446 M N -0.175 119.431 119.600 0.010 0.000 2.686 446 M HA 0.035 4.518 4.480 0.005 0.000 0.246 446 M C 0.632 176.941 176.300 0.015 0.000 1.096 446 M CA 0.924 56.230 55.300 0.010 0.000 1.076 446 M CB 0.384 32.987 32.600 0.006 0.000 1.504 446 M HN 0.480 nan 8.290 nan 0.000 0.524 447 G N 1.224 110.036 108.800 0.020 0.000 2.182 447 G HA2 -0.187 3.776 3.960 0.005 0.000 0.248 447 G HA3 -0.187 3.776 3.960 0.005 0.000 0.248 447 G C 0.144 175.055 174.900 0.018 0.000 1.042 447 G CA 0.002 45.113 45.100 0.019 0.000 0.775 447 G HN 0.729 nan 8.290 nan 0.000 0.501 448 A N -0.624 122.220 122.820 0.040 0.000 2.520 448 A HA 0.559 4.882 4.320 0.005 0.000 0.235 448 A C 0.743 178.329 177.584 0.004 0.000 1.065 448 A CA 1.027 53.105 52.037 0.069 0.000 0.764 448 A CB 0.369 19.505 19.000 0.228 0.000 1.002 448 A HN 0.592 nan 8.150 nan 0.000 0.502 449 K N 0.741 121.131 120.400 -0.018 0.000 2.258 449 K HA 0.427 4.750 4.320 0.005 0.000 0.236 449 K C 0.915 177.416 176.600 -0.165 0.000 1.008 449 K CA -0.847 55.383 56.287 -0.095 0.000 0.869 449 K CB 1.448 33.902 32.500 -0.077 0.000 1.171 449 K HN 0.518 nan 8.250 nan 0.000 0.447 450 I N 1.414 121.833 120.570 -0.252 0.000 2.335 450 I HA -0.284 3.889 4.170 0.005 0.000 0.251 450 I C 1.851 177.652 176.117 -0.528 0.000 1.129 450 I CA 1.850 62.932 61.300 -0.364 0.000 1.402 450 I CB -0.171 37.624 38.000 -0.341 0.000 1.069 450 I HN 0.734 nan 8.210 nan 0.000 0.424 451 S N -0.615 114.697 115.700 -0.645 0.000 2.419 451 S HA -0.176 4.297 4.470 0.005 0.000 0.233 451 S C 1.778 175.991 174.600 -0.645 0.000 1.016 451 S CA 1.190 58.677 58.200 -1.189 0.000 0.974 451 S CB -0.712 62.182 63.200 -0.509 0.000 0.786 451 S HN 0.496 nan 8.310 nan 0.000 0.492 452 D N 0.901 121.152 120.400 -0.249 0.000 2.144 452 D HA -0.014 4.629 4.640 0.005 0.000 0.199 452 D C 1.460 177.732 176.300 -0.046 0.000 0.984 452 D CA 0.932 54.880 54.000 -0.087 0.000 0.834 452 D CB -0.301 40.513 40.800 0.024 0.000 0.955 452 D HN 0.386 nan 8.370 nan 0.000 0.465 453 F N 0.882 120.674 119.950 -0.264 0.000 2.084 453 F HA -0.174 4.356 4.527 0.004 0.000 0.296 453 F C 2.376 178.121 175.800 -0.093 0.000 1.111 453 F CA 0.833 58.740 58.000 -0.156 0.000 1.224 453 F CB -1.293 37.628 39.000 -0.133 0.000 0.991 453 F HN 0.080 nan 8.300 nan 0.000 0.471 454 Y N -1.172 119.212 120.300 0.141 0.000 2.561 454 Y HA 0.113 4.667 4.550 0.006 0.000 0.291 454 Y C 1.489 177.405 175.900 0.027 0.000 1.141 454 Y CA 0.351 58.488 58.100 0.061 0.000 1.303 454 Y CB -1.657 36.830 38.460 0.046 0.000 1.015 454 Y HN -0.038 nan 8.280 nan 0.000 0.547 455 N N 0.059 118.795 118.700 0.059 0.000 2.463 455 N HA -0.012 4.731 4.740 0.005 0.000 0.181 455 N C -0.091 175.434 175.510 0.024 0.000 1.078 455 N CA 0.713 53.809 53.050 0.076 0.000 0.902 455 N CB -0.170 38.319 38.487 0.002 0.000 0.970 455 N HN 0.267 nan 8.380 nan 0.000 0.451 456 T N 1.811 116.358 114.554 -0.011 0.000 2.851 456 T HA 0.277 4.630 4.350 0.005 0.000 0.298 456 T C 0.901 175.590 174.700 -0.019 0.000 0.977 456 T CA -0.278 61.798 62.100 -0.041 0.000 1.126 456 T CB 1.069 69.876 68.868 -0.102 0.000 0.916 456 T HN -0.027 nan 8.240 nan 0.000 0.529 457 I N 2.537 123.093 120.570 -0.024 0.000 2.529 457 I HA 0.265 4.438 4.170 0.005 0.000 0.284 457 I C 1.420 177.520 176.117 -0.028 0.000 1.082 457 I CA -0.313 60.974 61.300 -0.020 0.000 1.406 457 I CB 0.532 38.520 38.000 -0.021 0.000 1.405 457 I HN 0.647 nan 8.210 nan 0.000 0.548 458 G N 5.155 113.939 108.800 -0.026 0.000 2.539 458 G HA2 0.433 4.396 3.960 0.005 0.000 0.258 458 G HA3 0.433 4.396 3.960 0.005 0.000 0.258 458 G C -0.528 174.365 174.900 -0.011 0.000 1.202 458 G CA -0.358 44.728 45.100 -0.024 0.000 0.851 458 G HN 0.389 nan 8.290 nan 0.000 0.556 459 V N 1.295 121.207 119.914 -0.002 0.000 2.398 459 V HA 0.408 4.531 4.120 0.005 0.000 0.286 459 V C -0.455 175.672 176.094 0.054 0.000 1.026 459 V CA -0.627 61.679 62.300 0.011 0.000 0.868 459 V CB 1.235 33.047 31.823 -0.018 0.000 0.982 459 V HN 0.898 nan 8.190 nan 0.000 0.443 460 H N 4.964 123.996 119.070 -0.062 0.000 2.679 460 H HA 0.760 5.319 4.556 0.004 0.000 0.360 460 H C -2.659 172.635 175.328 -0.056 0.000 1.105 460 H CA -1.517 54.490 56.048 -0.068 0.000 1.196 460 H CB 2.238 31.963 29.762 -0.063 0.000 1.636 460 H HN 0.560 nan 8.280 nan 0.000 0.531 461 P HA 0.379 nan 4.420 nan 0.000 0.300 461 P C -1.336 175.815 177.300 -0.248 0.000 1.326 461 P CA -0.659 62.104 63.100 -0.562 0.000 0.844 461 P CB 1.701 33.019 31.700 -0.638 0.000 0.992 462 T N -2.532 111.907 114.554 -0.191 0.000 2.843 462 T HA 0.358 4.711 4.350 0.005 0.000 0.302 462 T C 0.616 175.198 174.700 -0.197 0.000 1.232 462 T CA -0.569 61.439 62.100 -0.154 0.000 1.009 462 T CB 1.104 69.907 68.868 -0.108 0.000 1.254 462 T HN -0.004 nan 8.240 nan 0.000 0.504 463 S N 0.200 115.754 115.700 -0.243 0.000 2.414 463 S HA 0.140 4.613 4.470 0.005 0.000 0.227 463 S C 2.411 176.800 174.600 -0.351 0.000 1.022 463 S CA 0.663 58.619 58.200 -0.407 0.000 0.958 463 S CB -0.670 61.905 63.200 -1.041 0.000 0.797 463 S HN 0.936 nan 8.310 nan 0.000 0.493 464 A N 2.435 125.127 122.820 -0.213 0.000 2.019 464 A HA -0.184 4.139 4.320 0.005 0.000 0.219 464 A C 1.989 179.545 177.584 -0.047 0.000 1.164 464 A CA 1.545 53.538 52.037 -0.075 0.000 0.644 464 A CB -0.636 18.341 19.000 -0.039 0.000 0.805 464 A HN 0.754 nan 8.150 nan 0.000 0.449 465 E N -0.333 119.817 120.200 -0.084 0.000 2.331 465 E HA -0.255 4.098 4.350 0.005 0.000 0.199 465 E C 1.502 178.078 176.600 -0.042 0.000 1.008 465 E CA 1.281 57.646 56.400 -0.057 0.000 0.843 465 E CB -0.241 29.431 29.700 -0.046 0.000 0.761 465 E HN 0.495 nan 8.360 nan 0.000 0.507 466 E N 1.288 121.457 120.200 -0.051 0.000 2.160 466 E HA -0.106 4.247 4.350 0.005 0.000 0.195 466 E C 1.913 178.593 176.600 0.134 0.000 0.991 466 E CA 0.798 57.218 56.400 0.034 0.000 0.810 466 E CB -0.247 29.578 29.700 0.208 0.000 0.742 466 E HN 0.403 nan 8.360 nan 0.000 0.466 467 L N -0.836 120.475 121.223 0.147 0.000 2.191 467 L HA -0.198 4.145 4.340 0.005 0.000 0.212 467 L C 1.584 178.574 176.870 0.200 0.000 1.103 467 L CA 0.872 55.835 54.840 0.204 0.000 0.769 467 L CB -0.062 42.087 42.059 0.149 0.000 0.908 467 L HN 0.263 nan 8.230 nan 0.000 0.438 468 C N -1.555 117.807 119.300 0.103 0.000 2.855 468 C HA 0.152 4.615 4.460 0.005 0.000 0.279 468 C C 1.842 176.906 174.990 0.123 0.000 1.270 468 C CA -0.195 58.884 59.018 0.102 0.000 1.702 468 C CB -0.632 27.119 27.740 0.018 0.000 1.949 468 C HN 0.330 nan 8.230 nan 0.000 0.618 469 S N 0.337 116.101 115.700 0.106 0.000 2.663 469 S HA 0.327 4.800 4.470 0.005 0.000 0.243 469 S C 0.141 174.794 174.600 0.089 0.000 1.009 469 S CA -0.053 58.190 58.200 0.072 0.000 0.988 469 S CB -0.087 63.123 63.200 0.017 0.000 0.896 469 S HN 0.539 nan 8.310 nan 0.000 0.502 470 M N 2.623 122.309 119.600 0.143 0.000 2.066 470 M HA 0.383 4.866 4.480 0.005 0.000 0.340 470 M C 0.847 177.241 176.300 0.155 0.000 1.053 470 M CA -0.202 55.192 55.300 0.157 0.000 0.983 470 M CB 1.120 33.826 32.600 0.177 0.000 1.520 470 M HN 0.170 nan 8.290 nan 0.000 0.428 471 R N -0.122 120.433 120.500 0.092 0.000 2.531 471 R HA 0.314 4.657 4.340 0.005 0.000 0.316 471 R C -0.696 175.724 176.300 0.200 0.000 0.955 471 R CA -0.229 55.850 56.100 -0.035 0.000 1.120 471 R CB 0.497 30.428 30.300 -0.615 0.000 1.361 471 R HN 0.393 nan 8.270 nan 0.000 0.534 472 T N 3.048 117.743 114.554 0.235 0.000 2.812 472 T HA 0.434 4.787 4.350 0.005 0.000 0.282 472 T C -2.757 171.800 174.700 -0.238 0.000 0.990 472 T CA -1.667 60.472 62.100 0.066 0.000 0.960 472 T CB 2.462 71.328 68.868 -0.004 0.000 0.948 472 T HN -0.084 nan 8.240 nan 0.000 0.438 473 P HA 0.304 nan 4.420 nan 0.000 0.272 473 P C 0.247 177.099 177.300 -0.747 0.000 1.223 473 P CA -0.319 62.036 63.100 -1.241 0.000 0.784 473 P CB 0.573 31.447 31.700 -1.377 0.000 0.923 474 A N 2.041 124.435 122.820 -0.709 0.000 1.935 474 A HA 0.156 4.479 4.320 0.005 0.000 0.214 474 A C 0.190 177.583 177.584 -0.318 0.000 1.178 474 A CA 1.484 53.302 52.037 -0.366 0.000 0.640 474 A CB -0.728 18.152 19.000 -0.200 0.000 0.825 474 A HN 0.699 nan 8.150 nan 0.000 0.447 475 Y N -5.522 114.356 120.300 -0.704 0.000 2.925 475 Y HA 0.653 5.206 4.550 0.004 0.000 0.349 475 Y C -1.046 174.262 175.900 -0.986 0.000 1.342 475 Y CA -2.608 55.058 58.100 -0.723 0.000 1.093 475 Y CB 0.203 38.435 38.460 -0.380 0.000 1.571 475 Y HN -0.054 nan 8.280 nan 0.000 0.438 476 F N -0.908 118.981 119.950 -0.101 0.000 2.706 476 F HA 0.723 5.253 4.527 0.005 0.000 0.328 476 F C -1.488 174.184 175.800 -0.213 0.000 1.123 476 F CA -1.488 56.414 58.000 -0.164 0.000 0.978 476 F CB 1.621 40.526 39.000 -0.159 0.000 1.404 476 F HN 0.403 nan 8.300 nan 0.000 0.497 477 Y N 0.486 120.950 120.300 0.272 0.000 2.329 477 Y HA 0.345 4.898 4.550 0.006 0.000 0.328 477 Y C -0.521 175.463 175.900 0.140 0.000 0.992 477 Y CA -0.844 57.363 58.100 0.179 0.000 1.151 477 Y CB 1.535 40.078 38.460 0.137 0.000 1.150 477 Y HN 0.307 nan 8.280 nan 0.000 0.450 478 E N 4.268 124.584 120.200 0.193 0.000 2.109 478 E HA 0.208 4.560 4.350 0.005 0.000 0.278 478 E C -0.581 176.095 176.600 0.127 0.000 0.954 478 E CA -0.540 55.932 56.400 0.121 0.000 0.779 478 E CB 0.969 30.700 29.700 0.052 0.000 1.093 478 E HN 0.568 nan 8.360 nan 0.000 0.401 479 K N 2.004 122.476 120.400 0.120 0.000 4.040 479 K HA -0.301 4.021 4.320 0.005 0.000 0.279 479 K C 0.848 177.515 176.600 0.111 0.000 0.890 479 K CA 0.580 56.923 56.287 0.093 0.000 0.782 479 K CB -1.374 31.162 32.500 0.060 0.000 1.613 479 K HN 1.044 nan 8.250 nan 0.000 0.440 480 G N 0.470 109.359 108.800 0.149 0.000 2.382 480 G HA2 -0.428 3.535 3.960 0.005 0.000 0.259 480 G HA3 -0.428 3.535 3.960 0.005 0.000 0.259 480 G C 0.271 175.334 174.900 0.272 0.000 1.009 480 G CA 1.126 46.324 45.100 0.163 0.000 0.625 480 G HN 0.442 nan 8.290 nan 0.000 0.541 481 K N 1.122 121.647 120.400 0.209 0.000 2.297 481 K HA 0.464 4.787 4.320 0.005 0.000 0.286 481 K C 0.875 177.562 176.600 0.145 0.000 1.053 481 K CA -0.596 55.787 56.287 0.161 0.000 0.940 481 K CB 0.399 32.951 32.500 0.087 0.000 1.019 481 K HN 0.383 nan 8.250 nan 0.000 0.475 482 R N 3.187 123.710 120.500 0.038 0.000 2.490 482 R HA 0.288 4.631 4.340 0.005 0.000 0.280 482 R C -0.736 175.488 176.300 -0.127 0.000 1.077 482 R CA -0.393 55.527 56.100 -0.300 0.000 1.065 482 R CB 0.462 30.477 30.300 -0.476 0.000 1.003 482 R HN 0.475 nan 8.270 nan 0.000 0.470 483 V N 0.408 120.279 119.914 -0.072 0.000 3.188 483 V HA 0.380 4.502 4.120 0.005 0.000 0.305 483 V C -0.136 176.020 176.094 0.103 0.000 1.232 483 V CA -0.829 61.482 62.300 0.019 0.000 1.043 483 V CB 2.304 34.159 31.823 0.054 0.000 1.068 483 V HN 0.775 nan 8.190 nan 0.000 0.439 484 E N 0.700 120.958 120.200 0.097 0.000 2.474 484 E HA 0.316 4.669 4.350 0.005 0.000 0.194 484 E C 0.165 176.932 176.600 0.277 0.000 1.041 484 E CA 0.358 56.836 56.400 0.130 0.000 0.874 484 E CB 0.645 30.372 29.700 0.044 0.000 0.914 484 E HN 0.716 nan 8.360 nan 0.000 0.498 485 K N 0.000 120.553 120.400 0.256 0.000 2.780 485 K HA 0.000 4.323 4.320 0.005 0.000 0.191 485 K CA 0.000 56.367 56.287 0.133 0.000 0.838 485 K CB 0.000 32.537 32.500 0.062 0.000 1.064 485 K HN 0.000 nan 8.250 nan 0.000 0.543